2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid

C36H41ClN2O4 — CID 142776201

IUPAC2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid
SMILESCC(C)(O)c1ccc2c(c1)C(=CCCN1CCC(C3(C(=O)O)CCCC3Cc3ccc(Cl)cc3)C1)c1cccnc1CO2
InChIInChI=1S/C36H41ClN2O4/c1-35(2,42)25-11-14-33-31(21-25)29(30-7-4-17-38-32(30)23-43-33)8-5-18-39-19-15-27(22-39)36(34(40)41)16-3-6-26(36)20-24-9-12-28(37)13-10-24/h4,7-14,17,21,26-27,42H,3,5-6,15-16,18-20,22-23H2,1-2H3,(H,40,41)
InChIKeyVZAKFQPMUCPBNU-UHFFFAOYSA-N
MW601.19 g/mol
LogP7.11
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid

2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 142776201) has the molecular formula C36H41ClN2O4 and a molecular weight of 601.19 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid
PubChem CID142776201
Molecular FormulaC36H41ClN2O4
Molecular Weight601.19 g/mol
Exact Mass600.28
IUPAC Name2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid
SMILESCC(C)(O)c1ccc2c(c1)C(=CCCN1CCC(C3(C(=O)O)CCCC3Cc3ccc(Cl)cc3)C1)c1cccnc1CO2
InChIInChI=1S/C36H41ClN2O4/c1-35(2,42)25-11-14-33-31(21-25)29(30-7-4-17-38-32(30)23-43-33)8-5-18-39-19-15-27(22-39)36(34(40)41)16-3-6-26(36)20-24-9-12-28(37)13-10-24/h4,7-14,17,21,26-27,42H,3,5-6,15-16,18-20,22-23H2,1-2H3,(H,40,41)
InChIKeyVZAKFQPMUCPBNU-UHFFFAOYSA-N
XLogP7.11
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.19
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid (CID 142776201) is 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid is CC(C)(O)c1ccc2c(c1)C(=CCCN1CCC(C3(C(=O)O)CCCC3Cc3ccc(Cl)cc3)C1)c1cccnc1CO2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid?
The InChIKey is VZAKFQPMUCPBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN2O4/c1-35(2,42)25-11-14-33-31(21-25)29(30-7-4-17-38-32(30)23-43-33)8-5-18-39-19-15-27(22-39)36(34(40)41)16-3-6-26(36)20-24-9-12-28(37)13-10-24/h4,7-14,17,21,26-27,42H,3,5-6,15-16,18-20,22-23H2,1-2H3,(H,40,41).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid?
2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 601.19 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-[1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142776201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).