(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C44H53N7O9S2 — CID 71450771

IUPAC(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)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)C(=O)N5CCCC5)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
InChIInChI=1S/C44H53N7O9S2/c1-25-35(59-2)17-16-30-36(21-32(45-37(25)30)40-47-33(24-61-40)26-12-13-26)60-28-20-34-38(52)48-44(43(56)49-62(57,58)29-14-15-29)22-27(44)10-6-4-3-5-7-11-31(41(54)51(34)23-28)46-39(53)42(55)50-18-8-9-19-50/h6,10,16-17,21,24,26-29,31,34H,3-5,7-9,11-15,18-20,22-23H2,1-2H3,(H,46,53)(H,48,52)(H,49,56)/b10-6-/t27-,28-,31+,34+,44-/m1/s1
InChIKeyXRZPVZUZAYQOEI-FVDYORCZSA-N
MW888.08 g/mol
LogP4.01
Rot. Bonds9

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71450771) has the molecular formula C44H53N7O9S2 and a molecular weight of 888.08 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)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-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID71450771
Molecular FormulaC44H53N7O9S2
Molecular Weight888.08 g/mol
Exact Mass887.33
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)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)C(=O)N5CCCC5)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
InChIInChI=1S/C44H53N7O9S2/c1-25-35(59-2)17-16-30-36(21-32(45-37(25)30)40-47-33(24-61-40)26-12-13-26)60-28-20-34-38(52)48-44(43(56)49-62(57,58)29-14-15-29)22-27(44)10-6-4-3-5-7-11-31(41(54)51(34)23-28)46-39(53)42(55)50-18-8-9-19-50/h6,10,16-17,21,24,26-29,31,34H,3-5,7-9,11-15,18-20,22-23H2,1-2H3,(H,46,53)(H,48,52)(H,49,56)/b10-6-/t27-,28-,31+,34+,44-/m1/s1
InChIKeyXRZPVZUZAYQOEI-FVDYORCZSA-N
XLogP4.01
TPSA206.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.08
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)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-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)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-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71450771) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)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-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)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-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)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)C(=O)N5CCCC5)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is XRZPVZUZAYQOEI-FVDYORCZSA-N. The full InChI is InChI=1S/C44H53N7O9S2/c1-25-35(59-2)17-16-30-36(21-32(45-37(25)30)40-47-33(24-61-40)26-12-13-26)60-28-20-34-38(52)48-44(43(56)49-62(57,58)29-14-15-29)22-27(44)10-6-4-3-5-7-11-31(41(54)51(34)23-28)46-39(53)42(55)50-18-8-9-19-50/h6,10,16-17,21,24,26-29,31,34H,3-5,7-9,11-15,18-20,22-23H2,1-2H3,(H,46,53)(H,48,52)(H,49,56)/b10-6-/t27-,28-,31+,34+,44-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 888.08 g/mol, XLogP of 4.01, 9 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-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-14-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 71450771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).