N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide

C29H32N8O2 — CID 171797633

IUPACN-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide
SMILESCN(CC1CN(C(=O)c2cccnc2)CCN1C(c1ccccc1)c1ccccc1)C(=O)CCn1cnnn1
InChIInChI=1S/C29H32N8O2/c1-34(27(38)14-16-36-22-31-32-33-36)20-26-21-35(29(39)25-13-8-15-30-19-25)17-18-37(26)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,19,22,26,28H,14,16-18,20-21H2,1H3
InChIKeyBGWUSZHTJWJSJV-UHFFFAOYSA-N
MW524.63 g/mol
LogP2.53
Rot. Bonds9

About N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide

N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide (PubChem CID 171797633) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide
PubChem CID171797633
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC NameN-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide
SMILESCN(CC1CN(C(=O)c2cccnc2)CCN1C(c1ccccc1)c1ccccc1)C(=O)CCn1cnnn1
InChIInChI=1S/C29H32N8O2/c1-34(27(38)14-16-36-22-31-32-33-36)20-26-21-35(29(39)25-13-8-15-30-19-25)17-18-37(26)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,19,22,26,28H,14,16-18,20-21H2,1H3
InChIKeyBGWUSZHTJWJSJV-UHFFFAOYSA-N
XLogP2.53
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]ethyl]acetamide
CID 174333147
[(3S)-4-[(R)-(3-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 174339665
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
(4-benzhydryl-3-ethylpiperazin-1-yl)-thieno[2,3-c]pyridin-4-ylmethanone
CID 178079811
[1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate
CID 174336345
N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
CID 96581004
ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
CID 178079658
N-ethyl-N-propan-2-yl-4-(pyridine-3-carbonyl)piperazine-1-carboxamide
CID 75507541
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 110290369
2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid
CID 178079860
[4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone
CID 178079698

Frequently Asked Questions

What is the IUPAC name of N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide?
The IUPAC name of N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide (CID 171797633) is N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide.
What is the SMILES notation for N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide?
The canonical SMILES for N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide is CN(CC1CN(C(=O)c2cccnc2)CCN1C(c1ccccc1)c1ccccc1)C(=O)CCn1cnnn1.
What is the InChIKey of N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide?
The InChIKey is BGWUSZHTJWJSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-34(27(38)14-16-36-22-31-32-33-36)20-26-21-35(29(39)25-13-8-15-30-19-25)17-18-37(26)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,19,22,26,28H,14,16-18,20-21H2,1H3.
What are the key properties of N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide?
N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide has a molecular weight of 524.63 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide is sourced from PubChem (CID 171797633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).