(4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol

C119H145Cl2N13O14S2 — CID 158924442

About (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol

(4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol (PubChem CID 158924442) has the molecular formula C119H145Cl2N13O14S2 and a molecular weight of 2116.59 g/mol. Its IUPAC name is (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
• PubChem CID: 158924442
• Molecular Formula: C119H145Cl2N13O14S2
• Molecular Weight: 2116.59 g/mol
• Exact Mass: 2113.99
• IUPAC Name: (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
• SMILES: C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12.C=CC1C[NH+]2CCC1CC2[C@H](O)c1ccnc2ccccc12.C=CC[C@H](C)C[S@@](=O)(CC(=O)c1cn(C)nc1OC)=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.C=CC[C@H](C)C[S@@](=O)(N=C([O-])c1cn(C)nc1OC)=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C41H51ClN4O6S.C40H50ClN5O6S.2C19H22N2O/c1-7-10-27(3)23-53(49,24-36(47)33-22-45(4)43-40(33)51-6)44-39(48)29-13-17-38-35(20-29)46(21-30-12-15-32(30)37(8-2)50-5)25-41(26-52-38)18-9-11-28-19-31(42)14-16-34(28)41;1-7-10-26(3)23-53(49,44-38(48)32-22-45(4)42-39(32)51-6)43-37(47)28-13-17-36-34(20-28)46(21-29-12-15-31(29)35(8-2)50-5)24-40(25-52-36)18-9-11-27-19-30(41)14-16-33(27)40;2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h7-8,13-14,16-17,19-20,22,27,30,32,37H,1-2,9-12,15,18,21,23-26H2,3-6H3;7-8,13-14,16-17,19-20,22,26,29,31,35H,1-2,9-12,15,18,21,23-25H2,3-6H3,(H,43,44,47,48,49);2*2-7,9,13-14,18-19,22H,1,8,10-12H2/t27-,30-,32+,37-,41-,53+;26-,29-,31+,35-,40-,53-;2*13?,14?,18?,19-/m0011/s1
• InChIKey: JIGDVRLEMNZQJJ-HZTCAFDVSA-N
• XLogP: 18.72
• TPSA: 316.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.59
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol?

The IUPAC name of (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol (CID 158924442) is (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol.

What is the SMILES notation for (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol?

The canonical SMILES for (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol is C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12.C=CC1C[NH+]2CCC1CC2[C@H](O)c1ccnc2ccccc12.C=CC[C@H](C)C[S@@](=O)(CC(=O)c1cn(C)nc1OC)=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.C=CC[C@H](C)C[S@@](=O)(N=C([O-])c1cn(C)nc1OC)=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol?

The InChIKey is JIGDVRLEMNZQJJ-HZTCAFDVSA-N. The full InChI is InChI=1S/C41H51ClN4O6S.C40H50ClN5O6S.2C19H22N2O/c1-7-10-27(3)23-53(49,24-36(47)33-22-45(4)43-40(33)51-6)44-39(48)29-13-17-38-35(20-29)46(21-30-12-15-32(30)37(8-2)50-5)25-41(26-52-38)18-9-11-28-19-31(42)14-16-34(28)41;1-7-10-26(3)23-53(49,44-38(48)32-22-45(4)42-39(32)51-6)43-37(47)28-13-17-36-34(20-28)46(21-29-12-15-31(29)35(8-2)50-5)24-40(25-52-36)18-9-11-27-19-30(41)14-16-33(27)40;2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h7-8,13-14,16-17,19-20,22,27,30,32,37H,1-2,9-12,15,18,21,23-26H2,3-6H3;7-8,13-14,16-17,19-20,22,26,29,31,35H,1-2,9-12,15,18,21,23-25H2,3-6H3,(H,43,44,47,48,49);2*2-7,9,13-14,18-19,22H,1,8,10-12H2/t27-,30-,32+,37-,41-,53+;26-,29-,31+,35-,40-,53-;2*13?,14?,18?,19-/m0011/s1.

What are the key properties of (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol?

(4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol has a molecular weight of 2116.59 g/mol, XLogP of 18.72, 33 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-[(2S)-2-methylpent-4-enyl]sulfonimidoyl]-3-methoxy-1-methylpyrazole-4-carboximidate;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol is sourced from PubChem (CID 158924442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).