N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide

C36H34ClN5O2 — CID 146401500

IUPACN-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3cccc(C(=O)NC4CCN(Cc5ccccc5)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C36H34ClN5O2/c1-3-31(43)40-30-21-25(13-12-23(30)2)32-33-29(37)14-17-38-35(33)41-34(32)26-10-7-11-27(20-26)36(44)39-28-15-18-42(19-16-28)22-24-8-5-4-6-9-24/h3-14,17,20-21,28H,1,15-16,18-19,22H2,2H3,(H,38,41)(H,39,44)(H,40,43)
InChIKeyCWHDDGRBAPZAKV-UHFFFAOYSA-N
MW604.15 g/mol
LogP7.38
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide

N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide (PubChem CID 146401500) has the molecular formula C36H34ClN5O2 and a molecular weight of 604.15 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide
PubChem CID146401500
Molecular FormulaC36H34ClN5O2
Molecular Weight604.15 g/mol
Exact Mass603.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3cccc(C(=O)NC4CCN(Cc5ccccc5)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C36H34ClN5O2/c1-3-31(43)40-30-21-25(13-12-23(30)2)32-33-29(37)14-17-38-35(33)41-34(32)26-10-7-11-27(20-26)36(44)39-28-15-18-42(19-16-28)22-24-8-5-4-6-9-24/h3-14,17,20-21,28H,1,15-16,18-19,22H2,2H3,(H,38,41)(H,39,44)(H,40,43)
InChIKeyCWHDDGRBAPZAKV-UHFFFAOYSA-N
XLogP7.38
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.15
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 167207637
N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401406
N-[5-[4-methoxy-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401429
2-(3-acetylphenyl)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide
CID 117092468
3-benzamido-4-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 55844142
N-(1-benzylpiperidin-4-yl)-3-(6-methoxy-3-pyridinyl)benzamide
CID 117082777
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 146405406
3-(1-methylpyrazol-4-yl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]benzamide
CID 119058818
N-(1-benzylpiperidin-4-yl)-3-[(5-phenylpyrimidin-2-yl)amino]benzamide
CID 164590008
N-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]prop-2-enamide
CID 177349687

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide (CID 146401500) is N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide is C=CC(=O)Nc1cc(-c2c(-c3cccc(C(=O)NC4CCN(Cc5ccccc5)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide?
The InChIKey is CWHDDGRBAPZAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN5O2/c1-3-31(43)40-30-21-25(13-12-23(30)2)32-33-29(37)14-17-38-35(33)41-34(32)26-10-7-11-27(20-26)36(44)39-28-15-18-42(19-16-28)22-24-8-5-4-6-9-24/h3-14,17,20-21,28H,1,15-16,18-19,22H2,2H3,(H,38,41)(H,39,44)(H,40,43).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide?
N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide has a molecular weight of 604.15 g/mol, XLogP of 7.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzamide is sourced from PubChem (CID 146401500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).