cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H49N7O9S — CID 24826725

IUPACcyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1c(-c2ccnc3ccccc23)cnn(C2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c1=O
InChIInChI=1S/C41H49N7O9S/c1-56-35-31(29-19-20-42-32-15-10-9-14-30(29)32)23-43-48(38(35)51)26-21-34-36(49)45-41(39(52)46-58(54,55)28-17-18-28)22-25(41)11-5-3-2-4-6-16-33(37(50)47(34)24-26)44-40(53)57-27-12-7-8-13-27/h5,9-11,14-15,19-20,23,25-28,33-34H,2-4,6-8,12-13,16-18,21-22,24H2,1H3,(H,44,53)(H,45,49)(H,46,52)/b11-5-/t25-,26?,33+,34+,41?/m1/s1
InChIKeyPECRLZDAYWNQSE-MZWQYKOZSA-N
MW815.95 g/mol
LogP3.65
Rot. Bonds8

About cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24826725) has the molecular formula C41H49N7O9S and a molecular weight of 815.95 g/mol. Its IUPAC name is cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID24826725
Molecular FormulaC41H49N7O9S
Molecular Weight815.95 g/mol
Exact Mass815.33
IUPAC Namecyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1c(-c2ccnc3ccccc23)cnn(C2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c1=O
InChIInChI=1S/C41H49N7O9S/c1-56-35-31(29-19-20-42-32-15-10-9-14-30(29)32)23-43-48(38(35)51)26-21-34-36(49)45-41(39(52)46-58(54,55)28-17-18-28)22-25(41)11-5-3-2-4-6-16-33(37(50)47(34)24-26)44-40(53)57-27-12-7-8-13-27/h5,9-11,14-15,19-20,23,25-28,33-34H,2-4,6-8,12-13,16-18,21-22,24H2,1H3,(H,44,53)(H,45,49)(H,46,52)/b11-5-/t25-,26?,33+,34+,41?/m1/s1
InChIKeyPECRLZDAYWNQSE-MZWQYKOZSA-N
XLogP3.65
TPSA207.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.95
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826886
cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826653
cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826977
cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-6-oxopyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826884
cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(6-methoxy-3-pyridinyl)-5-phenyltriazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24949626
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
[(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
CID 89171964
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
propan-2-yl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70339995
cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24949627
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949394
cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-18-[(E)-[cyclohexyl(phenyl)methylidene]amino]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25010142

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24826725) is cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1c(-c2ccnc3ccccc23)cnn(C2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c1=O.
What is the InChIKey of cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is PECRLZDAYWNQSE-MZWQYKOZSA-N. The full InChI is InChI=1S/C41H49N7O9S/c1-56-35-31(29-19-20-42-32-15-10-9-14-30(29)32)23-43-48(38(35)51)26-21-34-36(49)45-41(39(52)46-58(54,55)28-17-18-28)22-25(41)11-5-3-2-4-6-16-33(37(50)47(34)24-26)44-40(53)57-27-12-7-8-13-27/h5,9-11,14-15,19-20,23,25-28,33-34H,2-4,6-8,12-13,16-18,21-22,24H2,1H3,(H,44,53)(H,45,49)(H,46,52)/b11-5-/t25-,26?,33+,34+,41?/m1/s1.
What are the key properties of cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 815.95 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinolin-4-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24826725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).