(1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C44H53N7O8S — CID 140638137

IUPAC(1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](CC(=O)N5CCCCC5)C(=O)N4C3)c2c1
InChIInChI=1S/C44H53N7O8S/c1-59-31-15-18-35-33(24-31)34(25-37(47-35)36-14-8-9-19-45-36)40(53)46-30-23-38-41(54)48-44(43(56)49-60(57,58)32-16-17-32)26-29(44)13-7-4-2-3-6-12-28(42(55)51(38)27-30)22-39(52)50-20-10-5-11-21-50/h7-9,13-15,18-19,24-25,28-30,32,38H,2-6,10-12,16-17,20-23,26-27H2,1H3,(H,46,53)(H,48,54)(H,49,56)/b13-7-/t28-,29?,30-,38+,44-/m1/s1
InChIKeyPQTOXIHUHHYRRN-BDVXANHXSA-N
MW840.02 g/mol
LogP4.03
Rot. Bonds9

About (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 140638137) has the molecular formula C44H53N7O8S and a molecular weight of 840.02 g/mol. Its IUPAC name is (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID140638137
Molecular FormulaC44H53N7O8S
Molecular Weight840.02 g/mol
Exact Mass839.37
IUPAC Name(1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](CC(=O)N5CCCCC5)C(=O)N4C3)c2c1
InChIInChI=1S/C44H53N7O8S/c1-59-31-15-18-35-33(24-31)34(25-37(47-35)36-14-8-9-19-45-36)40(53)46-30-23-38-41(54)48-44(43(56)49-60(57,58)32-16-17-32)26-29(44)13-7-4-2-3-6-12-28(42(55)51(38)27-30)22-39(52)50-20-10-5-11-21-50/h7-9,13-15,18-19,24-25,28-30,32,38H,2-6,10-12,16-17,20-23,26-27H2,1H3,(H,46,53)(H,48,54)(H,49,56)/b13-7-/t28-,29?,30-,38+,44-/m1/s1
InChIKeyPQTOXIHUHHYRRN-BDVXANHXSA-N
XLogP4.03
TPSA197.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500840.02
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-14-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91044860
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90688568
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91118801
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70877418
(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59367437
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59367402
(1S,4R,6R,7Z,14R,18R)-14-[2-(cyclopentylamino)-2-oxoethyl]-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59367454
tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate
CID 46242002
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91559499
(1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 46240745
(1S,4R,14S,18R)-14-amino-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91252097
(3R,9Z,12R,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide
CID 59367395

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 140638137) is (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](CC(=O)N5CCCCC5)C(=O)N4C3)c2c1.
What is the InChIKey of (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is PQTOXIHUHHYRRN-BDVXANHXSA-N. The full InChI is InChI=1S/C44H53N7O8S/c1-59-31-15-18-35-33(24-31)34(25-37(47-35)36-14-8-9-19-45-36)40(53)46-30-23-38-41(54)48-44(43(56)49-60(57,58)32-16-17-32)26-29(44)13-7-4-2-3-6-12-28(42(55)51(38)27-30)22-39(52)50-20-10-5-11-21-50/h7-9,13-15,18-19,24-25,28-30,32,38H,2-6,10-12,16-17,20-23,26-27H2,1H3,(H,46,53)(H,48,54)(H,49,56)/b13-7-/t28-,29?,30-,38+,44-/m1/s1.
What are the key properties of (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 840.02 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[(6-methoxy-2-pyridin-2-ylquinoline-4-carbonyl)amino]-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 140638137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).