(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C39H45N3O6S — CID 58177180

IUPAC(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5ccnc6ccccc56)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@H]2C3)CC1
InChIInChI=1S/C39H45N3O6S/c1-38(19-20-38)49(46,47)41-37(45)39-24-29(39)15-9-4-2-3-8-14-28(22-27-12-6-5-7-13-27)36(44)42-26-30(23-33(42)34(43)25-39)48-35-18-21-40-32-17-11-10-16-31(32)35/h5-7,9-13,15-18,21,28-30,33H,2-4,8,14,19-20,22-26H2,1H3,(H,41,45)/b15-9-/t28-,29+,30-,33+,39-/m1/s1
InChIKeyIOUFUXHIGVNQRF-LFZJKBLOSA-N
MW683.87 g/mol
LogP5.93
Rot. Bonds7

About (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58177180) has the molecular formula C39H45N3O6S and a molecular weight of 683.87 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID58177180
Molecular FormulaC39H45N3O6S
Molecular Weight683.87 g/mol
Exact Mass683.30
IUPAC Name(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5ccnc6ccccc56)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@H]2C3)CC1
InChIInChI=1S/C39H45N3O6S/c1-38(19-20-38)49(46,47)41-37(45)39-24-29(39)15-9-4-2-3-8-14-28(22-27-12-6-5-7-13-27)36(44)42-26-30(23-33(42)34(43)25-39)48-35-18-21-40-32-17-11-10-16-31(32)35/h5-7,9-13,15-18,21,28-30,33H,2-4,8,14,19-20,22-26H2,1H3,(H,41,45)/b15-9-/t28-,29+,30-,33+,39-/m1/s1
InChIKeyIOUFUXHIGVNQRF-LFZJKBLOSA-N
XLogP5.93
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.87
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176848
(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123538900
(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176523
(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176541
(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 160741766
(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide
CID 158119053
(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(2-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123509502
(1S,4R,6R,7Z,14R,18R)-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176596
(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123805854
(1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176554
(1S,4R,6R,7Z,14R,18R)-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-14-[(3-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176537
(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176696

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58177180) is (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5ccnc6ccccc56)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@H]2C3)CC1.
What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is IOUFUXHIGVNQRF-LFZJKBLOSA-N. The full InChI is InChI=1S/C39H45N3O6S/c1-38(19-20-38)49(46,47)41-37(45)39-24-29(39)15-9-4-2-3-8-14-28(22-27-12-6-5-7-13-27)36(44)42-26-30(23-33(42)34(43)25-39)48-35-18-21-40-32-17-11-10-16-31(32)35/h5-7,9-13,15-18,21,28-30,33H,2-4,8,14,19-20,22-26H2,1H3,(H,41,45)/b15-9-/t28-,29+,30-,33+,39-/m1/s1.
What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 683.87 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-quinolin-4-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58177180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).