(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-phenylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C50H61N7O8S2 — CID 46870203

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-phenylpiperidine-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(c6ccccc6)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C50H61N7O8S2/c1-30(2)40-29-66-46(52-40)39-26-43(37-19-20-42(64-4)31(3)44(37)51-39)65-35-25-41-45(58)54-50(48(60)55-67(62,63)36-17-18-36)27-34(50)15-11-6-5-7-12-16-38(47(59)57(41)28-35)53-49(61)56-23-21-33(22-24-56)32-13-9-8-10-14-32/h8-11,13-15,19-20,26,29-30,33-36,38,41H,5-7,12,16-18,21-25,27-28H2,1-4H3,(H,53,61)(H,54,58)(H,55,60)/b15-11-/t34-,35-,38+,41+,50-/m1/s1
InChIKeyPPPFRBXNDLWHJZ-UOYRTIIJSA-N
MW952.21 g/mol
LogP7.11
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-phenylpiperidine-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-phenylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 46870203) has the molecular formula C50H61N7O8S2 and a molecular weight of 952.21 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-phenylpiperidine-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-phenylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID46870203
Molecular FormulaC50H61N7O8S2
Molecular Weight952.21 g/mol
Exact Mass951.40
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-phenylpiperidine-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(c6ccccc6)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C50H61N7O8S2/c1-30(2)40-29-66-46(52-40)39-26-43(37-19-20-42(64-4)31(3)44(37)51-39)65-35-25-41-45(58)54-50(48(60)55-67(62,63)36-17-18-36)27-34(50)15-11-6-5-7-12-16-38(47(59)57(41)28-35)53-49(61)56-23-21-33(22-24-56)32-13-9-8-10-14-32/h8-11,13-15,19-20,26,29-30,33-36,38,41H,5-7,12,16-18,21-25,27-28H2,1-4H3,(H,53,61)(H,54,58)(H,55,60)/b15-11-/t34-,35-,38+,41+,50-/m1/s1
InChIKeyPPPFRBXNDLWHJZ-UOYRTIIJSA-N
XLogP7.11
TPSA189.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.21
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-phenylpiperidine-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-phenylpiperidine-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-phenylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 46870203) 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-phenylpiperidine-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-phenylpiperidine-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-phenylpiperidine-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(c6ccccc6)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-phenylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is PPPFRBXNDLWHJZ-UOYRTIIJSA-N. The full InChI is InChI=1S/C50H61N7O8S2/c1-30(2)40-29-66-46(52-40)39-26-43(37-19-20-42(64-4)31(3)44(37)51-39)65-35-25-41-45(58)54-50(48(60)55-67(62,63)36-17-18-36)27-34(50)15-11-6-5-7-12-16-38(47(59)57(41)28-35)53-49(61)56-23-21-33(22-24-56)32-13-9-8-10-14-32/h8-11,13-15,19-20,26,29-30,33-36,38,41H,5-7,12,16-18,21-25,27-28H2,1-4H3,(H,53,61)(H,54,58)(H,55,60)/b15-11-/t34-,35-,38+,41+,50-/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-phenylpiperidine-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-phenylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 952.21 g/mol, XLogP of 7.11, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-phenylpiperidine-1-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 46870203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).