N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide

C36H42ClN3O3 — CID 59995745

IUPACN-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide
SMILESCC(C)(O)c1ccc2c(c1)/C(=C/CCN1CC[C@H](N(Cc3ccc(Cl)cc3)C(=O)C3CCCC3)C1)c1cccnc1CO2
InChIInChI=1S/C36H42ClN3O3/c1-36(2,42)27-13-16-34-32(21-27)30(31-9-5-18-38-33(31)24-43-34)10-6-19-39-20-17-29(23-39)40(35(41)26-7-3-4-8-26)22-25-11-14-28(37)15-12-25/h5,9-16,18,21,26,29,42H,3-4,6-8,17,19-20,22-24H2,1-2H3/b30-10+/t29-/m0/s1
InChIKeyPRVBDBVEFAOEAE-RYQDIZOASA-N
MW600.20 g/mol
LogP6.97
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide

N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide (PubChem CID 59995745) has the molecular formula C36H42ClN3O3 and a molecular weight of 600.20 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide
PubChem CID59995745
Molecular FormulaC36H42ClN3O3
Molecular Weight600.20 g/mol
Exact Mass599.29
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide
SMILESCC(C)(O)c1ccc2c(c1)/C(=C/CCN1CC[C@H](N(Cc3ccc(Cl)cc3)C(=O)C3CCCC3)C1)c1cccnc1CO2
InChIInChI=1S/C36H42ClN3O3/c1-36(2,42)27-13-16-34-32(21-27)30(31-9-5-18-38-33(31)24-43-34)10-6-19-39-20-17-29(23-39)40(35(41)26-7-3-4-8-26)22-25-11-14-28(37)15-12-25/h5,9-16,18,21,26,29,42H,3-4,6-8,17,19-20,22-24H2,1-2H3/b30-10+/t29-/m0/s1
InChIKeyPRVBDBVEFAOEAE-RYQDIZOASA-N
XLogP6.97
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.20
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide
CID 91607399
2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 66757903
N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide
CID 126690633
2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 18437134
2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 66759173
4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid
CID 76676117
2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 66758244
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
4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol
CID 18437097
2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid
CID 75039653
1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 126662914
2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 59995744

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide (CID 59995745) is N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide is CC(C)(O)c1ccc2c(c1)/C(=C/CCN1CC[C@H](N(Cc3ccc(Cl)cc3)C(=O)C3CCCC3)C1)c1cccnc1CO2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide?
The InChIKey is PRVBDBVEFAOEAE-RYQDIZOASA-N. The full InChI is InChI=1S/C36H42ClN3O3/c1-36(2,42)27-13-16-34-32(21-27)30(31-9-5-18-38-33(31)24-43-34)10-6-19-39-20-17-29(23-39)40(35(41)26-7-3-4-8-26)22-25-11-14-28(37)15-12-25/h5,9-16,18,21,26,29,42H,3-4,6-8,17,19-20,22-24H2,1-2H3/b30-10+/t29-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide?
N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide has a molecular weight of 600.20 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]cyclopentanecarboxamide is sourced from PubChem (CID 59995745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).