N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid

C66H74ClN7O11S — CID 160601814

About N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid (PubChem CID 160601814) has the molecular formula C66H74ClN7O11S and a molecular weight of 1208.88 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid
• PubChem CID: 160601814
• Molecular Formula: C66H74ClN7O11S
• Molecular Weight: 1208.88 g/mol
• Exact Mass: 1207.49
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid
• SMILES: COC(=O)c1cc2n(c1)CC=C2.COC(=O)c1cc2n(c1)CCC2.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cc3n(c2)CCC3)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.O=C(O)c1cc2n(c1)CC=C2
• InChI: InChI=1S/C40H47ClN4O5S.C9H11NO2.C9H9NO2.C8H7NO2/c1-26-6-3-9-36(49-2)33-13-10-29(33)21-45-24-40(16-4-7-27-18-31(41)12-14-34(27)40)25-50-37-15-11-28(20-35(37)45)38(46)42-51(48,23-26)43-39(47)30-19-32-8-5-17-44(32)22-30;2*1-12-9(11)7-5-8-3-2-4-10(8)6-7;10-8(11)6-4-7-2-1-3-9(7)5-6/h3,9,11-12,14-15,18-20,22,26,29,33,36H,4-8,10,13,16-17,21,23-25H2,1-2H3,(H,42,43,46,47,48);5-6H,2-4H2,1H3;2-3,5-6H,4H2,1H3;1-2,4-5H,3H2,(H,10,11)/b9-3+;;;/t26-,29-,33+,36-,40-,51?;;;/m0.../s1
• InChIKey: REJHGTCBLCZXMD-XSDFVURJSA-N
• XLogP: 10.89
• TPSA: 206.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.88
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid (CID 160601814) is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid is COC(=O)c1cc2n(c1)CC=C2.COC(=O)c1cc2n(c1)CCC2.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cc3n(c2)CCC3)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.O=C(O)c1cc2n(c1)CC=C2.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid?

The InChIKey is REJHGTCBLCZXMD-XSDFVURJSA-N. The full InChI is InChI=1S/C40H47ClN4O5S.C9H11NO2.C9H9NO2.C8H7NO2/c1-26-6-3-9-36(49-2)33-13-10-29(33)21-45-24-40(16-4-7-27-18-31(41)12-14-34(27)40)25-50-37-15-11-28(20-35(37)45)38(46)42-51(48,23-26)43-39(47)30-19-32-8-5-17-44(32)22-30;2*1-12-9(11)7-5-8-3-2-4-10(8)6-7;10-8(11)6-4-7-2-1-3-9(7)5-6/h3,9,11-12,14-15,18-20,22,26,29,33,36H,4-8,10,13,16-17,21,23-25H2,1-2H3,(H,42,43,46,47,48);5-6H,2-4H2,1H3;2-3,5-6H,4H2,1H3;1-2,4-5H,3H2,(H,10,11)/b9-3+;;;/t26-,29-,33+,36-,40-,51?;;;/m0.../s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid?

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid has a molecular weight of 1208.88 g/mol, XLogP of 10.89, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide;methyl 6,7-dihydro-5H-pyrrolizine-2-carboxylate;methyl 5H-pyrrolizine-2-carboxylate;5H-pyrrolizine-2-carboxylic acid is sourced from PubChem (CID 160601814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).