(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C48H64N8O8S2 — CID 46870204

IUPAC(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCC(N6CCCC6)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C48H64N8O8S2/c1-29(2)38-28-65-44(50-38)37-25-41(35-16-17-40(63-4)30(3)42(35)49-37)64-33-24-39-43(57)52-48(46(59)53-66(61,62)34-14-15-34)26-31(48)12-8-6-5-7-9-13-36(45(58)56(39)27-33)51-47(60)55-22-18-32(19-23-55)54-20-10-11-21-54/h8,12,16-17,25,28-29,31-34,36,39H,5-7,9-11,13-15,18-24,26-27H2,1-4H3,(H,51,60)(H,52,57)(H,53,59)/b12-8-/t31-,33-,36+,39+,48-/m1/s1
InChIKeyAEAJJFLJXVBBLW-HXCDFUCXSA-N
MW945.22 g/mol
LogP5.79
Rot. Bonds10

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 46870204) has the molecular formula C48H64N8O8S2 and a molecular weight of 945.22 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID46870204
Molecular FormulaC48H64N8O8S2
Molecular Weight945.22 g/mol
Exact Mass944.43
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCC(N6CCCC6)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C48H64N8O8S2/c1-29(2)38-28-65-44(50-38)37-25-41(35-16-17-40(63-4)30(3)42(35)49-37)64-33-24-39-43(57)52-48(46(59)53-66(61,62)34-14-15-34)26-31(48)12-8-6-5-7-9-13-36(45(58)56(39)27-33)51-47(60)55-22-18-32(19-23-55)54-20-10-11-21-54/h8,12,16-17,25,28-29,31-34,36,39H,5-7,9-11,13-15,18-24,26-27H2,1-4H3,(H,51,60)(H,52,57)(H,53,59)/b12-8-/t31-,33-,36+,39+,48-/m1/s1
InChIKeyAEAJJFLJXVBBLW-HXCDFUCXSA-N
XLogP5.79
TPSA192.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.22
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 46870204) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCC(N6CCCC6)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is AEAJJFLJXVBBLW-HXCDFUCXSA-N. The full InChI is InChI=1S/C48H64N8O8S2/c1-29(2)38-28-65-44(50-38)37-25-41(35-16-17-40(63-4)30(3)42(35)49-37)64-33-24-39-43(57)52-48(46(59)53-66(61,62)34-14-15-34)26-31(48)12-8-6-5-7-9-13-36(45(58)56(39)27-33)51-47(60)55-22-18-32(19-23-55)54-20-10-11-21-54/h8,12,16-17,25,28-29,31-34,36,39H,5-7,9-11,13-15,18-24,26-27H2,1-4H3,(H,51,60)(H,52,57)(H,53,59)/b12-8-/t31-,33-,36+,39+,48-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 945.22 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 46870204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).