(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

C44H51F2N7O8S — CID 91044860

IUPAC(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
SMILESCOc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](CC(=O)N5CCC(F)(F)CC5)C(=O)N4C3)c2c1
InChIInChI=1S/C44H51F2N7O8S/c1-61-30-12-15-34-32(23-30)33(24-36(49-34)35-11-7-8-18-47-35)39(55)48-29-22-37-40(56)50-44(42(58)51-62(59,60)31-13-14-31)25-28(44)10-6-4-2-3-5-9-27(41(57)53(37)26-29)21-38(54)52-19-16-43(45,46)17-20-52/h6-8,10-12,15,18,23-24,27-29,31,37H,2-5,9,13-14,16-17,19-22,25-26H2,1H3,(H,48,55)(H,50,56)(H,51,58)/t27-,28-,29-,37+,44-/m1/s1
InChIKeyPQJPOPLGPBDSKQ-NSYGKPTCSA-N
MW876.00 g/mol
LogP4.27
Rot. Bonds9

About (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

(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 (PubChem CID 91044860) has the molecular formula C44H51F2N7O8S and a molecular weight of 876.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91044860
Molecular FormulaC44H51F2N7O8S
Molecular Weight876.00 g/mol
Exact Mass875.35
IUPAC Name(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
SMILESCOc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](CC(=O)N5CCC(F)(F)CC5)C(=O)N4C3)c2c1
InChIInChI=1S/C44H51F2N7O8S/c1-61-30-12-15-34-32(23-30)33(24-36(49-34)35-11-7-8-18-47-35)39(55)48-29-22-37-40(56)50-44(42(58)51-62(59,60)31-13-14-31)25-28(44)10-6-4-2-3-5-9-27(41(57)53(37)26-29)21-38(54)52-19-16-43(45,46)17-20-52/h6-8,10-12,15,18,23-24,27-29,31,37H,2-5,9,13-14,16-17,19-22,25-26H2,1H3,(H,48,55)(H,50,56)(H,51,58)/t27-,28-,29-,37+,44-/m1/s1
InChIKeyPQJPOPLGPBDSKQ-NSYGKPTCSA-N
XLogP4.27
TPSA197.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500876.00
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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,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,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,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
(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
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,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
CID 59990358
CID 59990358
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-benzamido-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949787

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](CC(=O)N5CCC(F)(F)CC5)C(=O)N4C3)c2c1.
What is the InChIKey of (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?
The InChIKey is PQJPOPLGPBDSKQ-NSYGKPTCSA-N. The full InChI is InChI=1S/C44H51F2N7O8S/c1-61-30-12-15-34-32(23-30)33(24-36(49-34)35-11-7-8-18-47-35)39(55)48-29-22-37-40(56)50-44(42(58)51-62(59,60)31-13-14-31)25-28(44)10-6-4-2-3-5-9-27(41(57)53(37)26-29)21-38(54)52-19-16-43(45,46)17-20-52/h6-8,10-12,15,18,23-24,27-29,31,37H,2-5,9,13-14,16-17,19-22,25-26H2,1H3,(H,48,55)(H,50,56)(H,51,58)/t27-,28-,29-,37+,44-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 876.00 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91044860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).