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

C38H49N7O7S — CID 122195870

IUPAC(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-n3cc(C(C)C)cn3)nc2c1C
InChIInChI=1S/C38H49N7O7S/c1-23(2)25-20-39-45(21-25)32-18-31(28-12-13-30(51-6)24(3)33(28)40-32)52-27-17-29-34(46)43(5)16-10-8-7-9-11-26-19-38(26,41-36(48)44(29)22-27)35(47)42-53(49,50)37(4)14-15-37/h9,11-13,18,20-21,23,26-27,29H,7-8,10,14-17,19,22H2,1-6H3,(H,41,48)(H,42,47)/b11-9+/t26-,27+,29+,38-/m1/s1
InChIKeyQWYKKWZHSFZBTN-BQJGRXSFSA-N
MW747.92 g/mol
LogP4.35
Rot. Bonds8

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

(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 122195870) has the molecular formula C38H49N7O7S and a molecular weight of 747.92 g/mol. Its IUPAC name is (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID122195870
Molecular FormulaC38H49N7O7S
Molecular Weight747.92 g/mol
Exact Mass747.34
IUPAC Name(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-n3cc(C(C)C)cn3)nc2c1C
InChIInChI=1S/C38H49N7O7S/c1-23(2)25-20-39-45(21-25)32-18-31(28-12-13-30(51-6)24(3)33(28)40-32)52-27-17-29-34(46)43(5)16-10-8-7-9-11-26-19-38(26,41-36(48)44(29)22-27)35(47)42-53(49,50)37(4)14-15-37/h9,11-13,18,20-21,23,26-27,29H,7-8,10,14-17,19,22H2,1-6H3,(H,41,48)(H,42,47)/b11-9+/t26-,27+,29+,38-/m1/s1
InChIKeyQWYKKWZHSFZBTN-BQJGRXSFSA-N
XLogP4.35
TPSA165.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.92
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[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 (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 122195870) is (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-n3cc(C(C)C)cn3)nc2c1C.
What is the InChIKey of (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is QWYKKWZHSFZBTN-BQJGRXSFSA-N. The full InChI is InChI=1S/C38H49N7O7S/c1-23(2)25-20-39-45(21-25)32-18-31(28-12-13-30(51-6)24(3)33(28)40-32)52-27-17-29-34(46)43(5)16-10-8-7-9-11-26-19-38(26,41-36(48)44(29)22-27)35(47)42-53(49,50)37(4)14-15-37/h9,11-13,18,20-21,23,26-27,29H,7-8,10,14-17,19,22H2,1-6H3,(H,41,48)(H,42,47)/b11-9+/t26-,27+,29+,38-/m1/s1.
What are the key properties of (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 747.92 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-(4-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 122195870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).