(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H41N5O7S — CID 44589535

IUPAC(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[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\CCCCCNC(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C36H41N5O7S/c1-47-25-13-16-28-30(18-25)38-29(23-10-6-5-7-11-23)20-32(28)48-26-19-31-33(42)39-36(34(43)40-49(45,46)27-14-15-27)21-24(36)12-8-3-2-4-9-17-37-35(44)41(31)22-26/h5-8,10-13,16,18,20,24,26-27,31H,2-4,9,14-15,17,19,21-22H2,1H3,(H,37,44)(H,39,42)(H,40,43)/b12-8-/t24-,26-,31+,36-/m1/s1
InChIKeyTUBVQHHMRFGREM-XXYXIWIZSA-N
MW687.82 g/mol
LogP4.06
Rot. Bonds7

About (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 44589535) has the molecular formula C36H41N5O7S and a molecular weight of 687.82 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID44589535
Molecular FormulaC36H41N5O7S
Molecular Weight687.82 g/mol
Exact Mass687.27
IUPAC Name(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[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\CCCCCNC(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C36H41N5O7S/c1-47-25-13-16-28-30(18-25)38-29(23-10-6-5-7-11-23)20-32(28)48-26-19-31-33(42)39-36(34(43)40-49(45,46)27-14-15-27)21-24(36)12-8-3-2-4-9-17-37-35(44)41(31)22-26/h5-8,10-13,16,18,20,24,26-27,31H,2-4,9,14-15,17,19,21-22H2,1H3,(H,37,44)(H,39,42)(H,40,43)/b12-8-/t24-,26-,31+,36-/m1/s1
InChIKeyTUBVQHHMRFGREM-XXYXIWIZSA-N
XLogP4.06
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.82
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[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,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 44589535) is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[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\CCCCCNC(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is TUBVQHHMRFGREM-XXYXIWIZSA-N. The full InChI is InChI=1S/C36H41N5O7S/c1-47-25-13-16-28-30(18-25)38-29(23-10-6-5-7-11-23)20-32(28)48-26-19-31-33(42)39-36(34(43)40-49(45,46)27-14-15-27)21-24(36)12-8-3-2-4-9-17-37-35(44)41(31)22-26/h5-8,10-13,16,18,20,24,26-27,31H,2-4,9,14-15,17,19,21-22H2,1H3,(H,37,44)(H,39,42)(H,40,43)/b12-8-/t24-,26-,31+,36-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 687.82 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 44589535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).