(1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid

C32H39ClN6O6 — CID 69083934

IUPAC(1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCCC=C[C@@H]4C[C@@]4(C(=O)O)NC3=O)cc(-n3ccc(C(C)C)n3)nc2c1Cl
InChIInChI=1S/C32H39ClN6O6/c1-19(2)22-12-15-39(37-22)26-17-25(21-10-11-24(44-4)27(33)28(21)35-26)45-16-13-23-29(40)36-32(30(41)42)18-20(32)9-7-5-6-8-14-38(3)31(43)34-23/h7,9-12,15,17,19-20,23H,5-6,8,13-14,16,18H2,1-4H3,(H,34,43)(H,36,40)(H,41,42)/t20-,23+,32-/m1/s1
InChIKeyIEODCRHEQFPZDZ-JJRRKUIMSA-N
MW639.15 g/mol
LogP4.68
Rot. Bonds8

About (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid

(1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (PubChem CID 69083934) has the molecular formula C32H39ClN6O6 and a molecular weight of 639.15 g/mol. Its IUPAC name is (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
PubChem CID69083934
Molecular FormulaC32H39ClN6O6
Molecular Weight639.15 g/mol
Exact Mass638.26
IUPAC Name(1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCCC=C[C@@H]4C[C@@]4(C(=O)O)NC3=O)cc(-n3ccc(C(C)C)n3)nc2c1Cl
InChIInChI=1S/C32H39ClN6O6/c1-19(2)22-12-15-39(37-22)26-17-25(21-10-11-24(44-4)27(33)28(21)35-26)45-16-13-23-29(40)36-32(30(41)42)18-20(32)9-7-5-6-8-14-38(3)31(43)34-23/h7,9-12,15,17,19-20,23H,5-6,8,13-14,16,18H2,1-4H3,(H,34,43)(H,36,40)(H,41,42)/t20-,23+,32-/m1/s1
InChIKeyIEODCRHEQFPZDZ-JJRRKUIMSA-N
XLogP4.68
TPSA147.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.15
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid with MolForge

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Related Compounds

(12Z)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68957066
(1R,4S,12Z,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 69083926
(4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
CID 91043911
(1R,4S,12Z,14S)-4-[2-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68959207
(1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
CID 25207086
(12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68956712
(1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68954688
(12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68957822
(1R,4S,12Z,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68956801
(1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
CID 68956606
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 66871583
(7Z)-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 66871580

Frequently Asked Questions

What is the IUPAC name of (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?
The IUPAC name of (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (CID 69083934) is (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?
The canonical SMILES for (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCCC=C[C@@H]4C[C@@]4(C(=O)O)NC3=O)cc(-n3ccc(C(C)C)n3)nc2c1Cl.
What is the InChIKey of (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?
The InChIKey is IEODCRHEQFPZDZ-JJRRKUIMSA-N. The full InChI is InChI=1S/C32H39ClN6O6/c1-19(2)22-12-15-39(37-22)26-17-25(21-10-11-24(44-4)27(33)28(21)35-26)45-16-13-23-29(40)36-32(30(41)42)18-20(32)9-7-5-6-8-14-38(3)31(43)34-23/h7,9-12,15,17,19-20,23H,5-6,8,13-14,16,18H2,1-4H3,(H,34,43)(H,36,40)(H,41,42)/t20-,23+,32-/m1/s1.
What are the key properties of (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?
(1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid has a molecular weight of 639.15 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is sourced from PubChem (CID 69083934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).