8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine

C33H36N6 — CID 145308234

IUPAC8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine
SMILESCc1cc(CN2CCCC2)cc(-c2ccc3c(c2)C(c2nc4c(N5CCCCC5)cncc4[nH]2)=NCC=C3)c1
InChIInChI=1S/C33H36N6/c1-23-16-24(22-38-12-5-6-13-38)18-27(17-23)26-10-9-25-8-7-11-35-31(28(25)19-26)33-36-29-20-34-21-30(32(29)37-33)39-14-3-2-4-15-39/h7-10,16-21H,2-6,11-15,22H2,1H3,(H,36,37)
InChIKeyVFIRVTWDVQGUOW-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.38
Rot. Bonds5

About 8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine

8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine (PubChem CID 145308234) has the molecular formula C33H36N6 and a molecular weight of 516.69 g/mol. Its IUPAC name is 8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine.

Molecular Properties

Compound Name8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine
PubChem CID145308234
Molecular FormulaC33H36N6
Molecular Weight516.69 g/mol
Exact Mass516.30
IUPAC Name8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine
SMILESCc1cc(CN2CCCC2)cc(-c2ccc3c(c2)C(c2nc4c(N5CCCCC5)cncc4[nH]2)=NCC=C3)c1
InChIInChI=1S/C33H36N6/c1-23-16-24(22-38-12-5-6-13-38)18-27(17-23)26-10-9-25-8-7-11-35-31(28(25)19-26)33-36-29-20-34-21-30(32(29)37-33)39-14-3-2-4-15-39/h7-10,16-21H,2-6,11-15,22H2,1H3,(H,36,37)
InChIKeyVFIRVTWDVQGUOW-UHFFFAOYSA-N
XLogP6.38
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-piperidin-1-yl-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
CID 136643319
2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine
CID 158499846
5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-8,9-dihydro-7H-pyrido[3,2-c]azepine
CID 123315683
N,N-dimethyl-1-[5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methanamine
CID 136643317
N-[5-[1-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 129126559
3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 136509557
7-(4-methylimidazol-1-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
CID 136643330
6-[[4-[2-(4-tert-butylphenyl)-3H-imidazo[4,5-c]pyridin-7-yl]piperazin-1-yl]methyl]quinoxaline
CID 11554736
3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137087962
7-(furan-3-yl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
CID 136643384
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine
CID 137143006
N,N-dimethyl-1-[5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methanamine;5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine;7-(4-methylimidazol-1-yl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine;7-(4-methylimidazol-1-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
CID 157187690

Frequently Asked Questions

What is the IUPAC name of 8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine?
The IUPAC name of 8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine (CID 145308234) is 8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine.
What is the SMILES notation for 8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine?
The canonical SMILES for 8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine is Cc1cc(CN2CCCC2)cc(-c2ccc3c(c2)C(c2nc4c(N5CCCCC5)cncc4[nH]2)=NCC=C3)c1.
What is the InChIKey of 8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine?
The InChIKey is VFIRVTWDVQGUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6/c1-23-16-24(22-38-12-5-6-13-38)18-27(17-23)26-10-9-25-8-7-11-35-31(28(25)19-26)33-36-29-20-34-21-30(32(29)37-33)39-14-3-2-4-15-39/h7-10,16-21H,2-6,11-15,22H2,1H3,(H,36,37).
What are the key properties of 8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine?
8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine has a molecular weight of 516.69 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-1-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-3H-2-benzazepine is sourced from PubChem (CID 145308234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).