(1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C38H48N6O7S — CID 86579178

IUPAC(1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-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\CCCCN(C)C(=O)[C@@H]4C3)cc(-n3ccc(C(C)C)n3)nc2c1C
InChIInChI=1S/C38H48N6O7S/c1-22(2)30-15-17-44(41-30)33-20-32(27-13-14-31(50-5)23(3)34(27)39-33)51-25-18-28-29(19-25)36(46)43(4)16-9-7-6-8-10-24-21-38(24,40-35(28)45)37(47)42-52(48,49)26-11-12-26/h8,10,13-15,17,20,22,24-26,28-29H,6-7,9,11-12,16,18-19,21H2,1-5H3,(H,40,45)(H,42,47)/b10-8-/t24-,25+,28+,29+,38-/m0/s1
InChIKeyYOUAQFKLUWJMGK-XOHDOMPQSA-N
MW732.90 g/mol
LogP4.32
Rot. Bonds8

About (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 86579178) has the molecular formula C38H48N6O7S and a molecular weight of 732.90 g/mol. Its IUPAC name is (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID86579178
Molecular FormulaC38H48N6O7S
Molecular Weight732.90 g/mol
Exact Mass732.33
IUPAC Name(1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-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\CCCCN(C)C(=O)[C@@H]4C3)cc(-n3ccc(C(C)C)n3)nc2c1C
InChIInChI=1S/C38H48N6O7S/c1-22(2)30-15-17-44(41-30)33-20-32(27-13-14-31(50-5)23(3)34(27)39-33)51-25-18-28-29(19-25)36(46)43(4)16-9-7-6-8-10-24-21-38(24,40-35(28)45)37(47)42-52(48,49)26-11-12-26/h8,10,13-15,17,20,22,24-26,28-29H,6-7,9,11-12,16,18-19,21H2,1-5H3,(H,40,45)(H,42,47)/b10-8-/t24-,25+,28+,29+,38-/m0/s1
InChIKeyYOUAQFKLUWJMGK-XOHDOMPQSA-N
XLogP4.32
TPSA161.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.90
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-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 (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 86579178) is (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-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\CCCCN(C)C(=O)[C@@H]4C3)cc(-n3ccc(C(C)C)n3)nc2c1C.
What is the InChIKey of (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is YOUAQFKLUWJMGK-XOHDOMPQSA-N. The full InChI is InChI=1S/C38H48N6O7S/c1-22(2)30-15-17-44(41-30)33-20-32(27-13-14-31(50-5)23(3)34(27)39-33)51-25-18-28-29(19-25)36(46)43(4)16-9-7-6-8-10-24-21-38(24,40-35(28)45)37(47)42-52(48,49)26-11-12-26/h8,10,13-15,17,20,22,24-26,28-29H,6-7,9,11-12,16,18-19,21H2,1-5H3,(H,40,45)(H,42,47)/b10-8-/t24-,25+,28+,29+,38-/m0/s1.
What are the key properties of (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 732.90 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 86579178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).