(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C35H38N4O8S — CID 44589539

IUPAC(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-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\CCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C35H38N4O8S/c1-45-24-12-15-27-29(17-24)36-28(22-9-5-4-6-10-22)19-31(27)47-25-18-30-32(40)37-35(33(41)38-48(43,44)26-13-14-26)20-23(35)11-7-2-3-8-16-46-34(42)39(30)21-25/h4-7,9-12,15,17,19,23,25-26,30H,2-3,8,13-14,16,18,20-21H2,1H3,(H,37,40)(H,38,41)/b11-7-/t23-,25-,30+,35-/m1/s1
InChIKeyNWXBVPNHAHFNDG-ARFSIUBOSA-N
MW674.78 g/mol
LogP4.09
Rot. Bonds7

About (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 44589539) has the molecular formula C35H38N4O8S and a molecular weight of 674.78 g/mol. Its IUPAC name is (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID44589539
Molecular FormulaC35H38N4O8S
Molecular Weight674.78 g/mol
Exact Mass674.24
IUPAC Name(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-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\CCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C35H38N4O8S/c1-45-24-12-15-27-29(17-24)36-28(22-9-5-4-6-10-22)19-31(27)47-25-18-30-32(40)37-35(33(41)38-48(43,44)26-13-14-26)20-23(35)11-7-2-3-8-16-46-34(42)39(30)21-25/h4-7,9-12,15,17,19,23,25-26,30H,2-3,8,13-14,16,18,20-21H2,1H3,(H,37,40)(H,38,41)/b11-7-/t23-,25-,30+,35-/m1/s1
InChIKeyNWXBVPNHAHFNDG-ARFSIUBOSA-N
XLogP4.09
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.78
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 44589539) is (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-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\CCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is NWXBVPNHAHFNDG-ARFSIUBOSA-N. The full InChI is InChI=1S/C35H38N4O8S/c1-45-24-12-15-27-29(17-24)36-28(22-9-5-4-6-10-22)19-31(27)47-25-18-30-32(40)37-35(33(41)38-48(43,44)26-13-14-26)20-23(35)11-7-2-3-8-16-46-34(42)39(30)21-25/h4-7,9-12,15,17,19,23,25-26,30H,2-3,8,13-14,16,18,20-21H2,1H3,(H,37,40)(H,38,41)/b11-7-/t23-,25-,30+,35-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 674.78 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 44589539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).