2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid

C25H27N3O2 — CID 89474862

IUPAC2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C25H27N3O2/c29-25(30)22-12-13-26-23(18-22)19-27-14-7-15-28(17-16-27)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-13,18,24H,7,14-17,19H2,(H,29,30)
InChIKeyTXMMLSDLUOPIBB-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.08
Rot. Bonds6

About 2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid

2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 89474862) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid
PubChem CID89474862
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C25H27N3O2/c29-25(30)22-12-13-26-23(18-22)19-27-14-7-15-28(17-16-27)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-13,18,24H,7,14-17,19H2,(H,29,30)
InChIKeyTXMMLSDLUOPIBB-UHFFFAOYSA-N
XLogP4.08
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid
CID 89474863
ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate
CID 89474547
6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 89474500
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
2-(pyrrol-1-ylmethyl)pyridine-4-carboxylic acid
CID 114324425
[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid
CID 67242524
2-(4-benzhydrylpiperazin-1-yl)-1-phenylethanone
CID 10339151
2-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-4-carboxylic acid
CID 114324415
(2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97193696
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175046881
3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid
CID 155638361

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid (CID 89474862) is 2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CN2CCCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid?
The InChIKey is TXMMLSDLUOPIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-25(30)22-12-13-26-23(18-22)19-27-14-7-15-28(17-16-27)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-13,18,24H,7,14-17,19H2,(H,29,30).
What are the key properties of 2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid?
2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 89474862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).