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

C45H55N7O9S2 — CID 71454363

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-piperidin-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)N5CCCCC5)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
InChIInChI=1S/C45H55N7O9S2/c1-26-36(60-2)18-17-31-37(22-33(46-38(26)31)41-48-34(25-62-41)27-13-14-27)61-29-21-35-39(53)49-45(44(57)50-63(58,59)30-15-16-30)23-28(45)11-7-4-3-5-8-12-32(42(55)52(35)24-29)47-40(54)43(56)51-19-9-6-10-20-51/h7,11,17-18,22,25,27-30,32,35H,3-6,8-10,12-16,19-21,23-24H2,1-2H3,(H,47,54)(H,49,53)(H,50,57)/b11-7-/t28-,29-,32+,35+,45-/m1/s1
InChIKeyQGAJBEJCSQEVAN-UABNCSNKSA-N
MW902.11 g/mol
LogP4.40
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-piperidin-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-piperidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71454363) has the molecular formula C45H55N7O9S2 and a molecular weight of 902.11 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-piperidin-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-piperidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID71454363
Molecular FormulaC45H55N7O9S2
Molecular Weight902.11 g/mol
Exact Mass901.35
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-piperidin-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)N5CCCCC5)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
InChIInChI=1S/C45H55N7O9S2/c1-26-36(60-2)18-17-31-37(22-33(46-38(26)31)41-48-34(25-62-41)27-13-14-27)61-29-21-35-39(53)49-45(44(57)50-63(58,59)30-15-16-30)23-28(45)11-7-4-3-5-8-12-32(42(55)52(35)24-29)47-40(54)43(56)51-19-9-6-10-20-51/h7,11,17-18,22,25,27-30,32,35H,3-6,8-10,12-16,19-21,23-24H2,1-2H3,(H,47,54)(H,49,53)(H,50,57)/b11-7-/t28-,29-,32+,35+,45-/m1/s1
InChIKeyQGAJBEJCSQEVAN-UABNCSNKSA-N
XLogP4.40
TPSA206.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.11
LogP ≤ 54.40
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-piperidin-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-piperidin-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-piperidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71454363) 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-piperidin-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-piperidin-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-piperidin-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)N5CCCCC5)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-piperidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is QGAJBEJCSQEVAN-UABNCSNKSA-N. The full InChI is InChI=1S/C45H55N7O9S2/c1-26-36(60-2)18-17-31-37(22-33(46-38(26)31)41-48-34(25-62-41)27-13-14-27)61-29-21-35-39(53)49-45(44(57)50-63(58,59)30-15-16-30)23-28(45)11-7-4-3-5-8-12-32(42(55)52(35)24-29)47-40(54)43(56)51-19-9-6-10-20-51/h7,11,17-18,22,25,27-30,32,35H,3-6,8-10,12-16,19-21,23-24H2,1-2H3,(H,47,54)(H,49,53)(H,50,57)/b11-7-/t28-,29-,32+,35+,45-/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-piperidin-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-piperidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 902.11 g/mol, XLogP of 4.40, 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-piperidin-1-ylacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 71454363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).