(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C36H42N6O7S — CID 90822593

IUPAC(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[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]5C=CCCCCN(C)C(=O)N4C3)nccc2c1-c1ccc(C)nc1
InChIInChI=1S/C36H42N6O7S/c1-22-9-10-23(20-38-22)31-27-15-16-37-33(28(27)13-14-30(31)48-3)49-25-18-29-32(43)39-36(34(44)40-50(46,47)26-11-12-26)19-24(36)8-6-4-5-7-17-41(2)35(45)42(29)21-25/h6,8-10,13-16,20,24-26,29H,4-5,7,11-12,17-19,21H2,1-3H3,(H,39,43)(H,40,44)/t24-,25-,29+,36-/m1/s1
InChIKeySCQPZEREPMXMRN-RSWIBOSASA-N
MW702.83 g/mol
LogP3.71
Rot. Bonds7

About (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 90822593) has the molecular formula C36H42N6O7S and a molecular weight of 702.83 g/mol. Its IUPAC name is (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID90822593
Molecular FormulaC36H42N6O7S
Molecular Weight702.83 g/mol
Exact Mass702.28
IUPAC Name(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[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]5C=CCCCCN(C)C(=O)N4C3)nccc2c1-c1ccc(C)nc1
InChIInChI=1S/C36H42N6O7S/c1-22-9-10-23(20-38-22)31-27-15-16-37-33(28(27)13-14-30(31)48-3)49-25-18-29-32(43)39-36(34(44)40-50(46,47)26-11-12-26)19-24(36)8-6-4-5-7-17-41(2)35(45)42(29)21-25/h6,8-10,13-16,20,24-26,29H,4-5,7,11-12,17-19,21H2,1-3H3,(H,39,43)(H,40,44)/t24-,25-,29+,36-/m1/s1
InChIKeySCQPZEREPMXMRN-RSWIBOSASA-N
XLogP3.71
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.83
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 67387464
(4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 173296849
(1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen
CID 143401664
18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67387468
(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 70315998
(1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 59312806
(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 90774271
[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122613998
CID 90914540
CID 90914540
(1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 122626425
(7Z)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66870817
(7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 141253588

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 90822593) is (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[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]5C=CCCCCN(C)C(=O)N4C3)nccc2c1-c1ccc(C)nc1.
What is the InChIKey of (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is SCQPZEREPMXMRN-RSWIBOSASA-N. The full InChI is InChI=1S/C36H42N6O7S/c1-22-9-10-23(20-38-22)31-27-15-16-37-33(28(27)13-14-30(31)48-3)49-25-18-29-32(43)39-36(34(44)40-50(46,47)26-11-12-26)19-24(36)8-6-4-5-7-17-41(2)35(45)42(29)21-25/h6,8-10,13-16,20,24-26,29H,4-5,7,11-12,17-19,21H2,1-3H3,(H,39,43)(H,40,44)/t24-,25-,29+,36-/m1/s1.
What are the key properties of (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 702.83 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(6-methyl-3-pyridinyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 90822593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).