benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate

C41H38N4O4 — CID 136652488

IUPACbenzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate
SMILESO=C(NC1(Cc2ccccc2)CCN(C(=O)Cc2ccc(-c3cccc(-c4cc5ccncc5[nH]4)c3O)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C41H38N4O4/c46-38(24-29-14-16-32(17-15-29)34-12-7-13-35(39(34)47)36-25-33-18-21-42-27-37(33)43-36)45-22-19-41(20-23-45,26-30-8-3-1-4-9-30)44-40(48)49-28-31-10-5-2-6-11-31/h1-18,21,25,27,43,47H,19-20,22-24,26,28H2,(H,44,48)
InChIKeyBWKPWRFHBAGYOI-UHFFFAOYSA-N
MW650.78 g/mol
LogP7.68
Rot. Bonds9

About benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate

benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate (PubChem CID 136652488) has the molecular formula C41H38N4O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate
PubChem CID136652488
Molecular FormulaC41H38N4O4
Molecular Weight650.78 g/mol
Exact Mass650.29
IUPAC Namebenzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate
SMILESO=C(NC1(Cc2ccccc2)CCN(C(=O)Cc2ccc(-c3cccc(-c4cc5ccncc5[nH]4)c3O)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C41H38N4O4/c46-38(24-29-14-16-32(17-15-29)34-12-7-13-35(39(34)47)36-25-33-18-21-42-27-37(33)43-36)45-22-19-41(20-23-45,26-30-8-3-1-4-9-30)44-40(48)49-28-31-10-5-2-6-11-31/h1-18,21,25,27,43,47H,19-20,22-24,26,28H2,(H,44,48)
InChIKeyBWKPWRFHBAGYOI-UHFFFAOYSA-N
XLogP7.68
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone
CID 135399806
4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 136649403
methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate
CID 136506353
(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 170433993
benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate
CID 90438212
N,N-dimethyl-4-[(3-phenylphenyl)methyl]-1-(2-pyridin-3-ylacetyl)piperidine-4-carboxamide
CID 155982938
N-methyl-1-(2-phenylacetyl)-4-[(4-phenylphenyl)methyl]piperidine-4-carboxamide
CID 155982862
(3R)-1-(2-phenylacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92574350
(3R)-3-[(4-phenylphenyl)methyl]-N-propan-2-yl-1-(2-pyridin-3-ylacetyl)pyrrolidine-3-carboxamide
CID 92579849
methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate
CID 135446262
N-[4-(methylcarbamoyl)-1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 22981979
1-(2-phenoxyacetyl)-4-[(4-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 92620724

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate (CID 136652488) is benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate is O=C(NC1(Cc2ccccc2)CCN(C(=O)Cc2ccc(-c3cccc(-c4cc5ccncc5[nH]4)c3O)cc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate?
The InChIKey is BWKPWRFHBAGYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O4/c46-38(24-29-14-16-32(17-15-29)34-12-7-13-35(39(34)47)36-25-33-18-21-42-27-37(33)43-36)45-22-19-41(20-23-45,26-30-8-3-1-4-9-30)44-40(48)49-28-31-10-5-2-6-11-31/h1-18,21,25,27,43,47H,19-20,22-24,26,28H2,(H,44,48).
What are the key properties of benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate?
benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate has a molecular weight of 650.78 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 136652488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).