[4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

C21H26N4O — CID 138382454

IUPAC[4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCN(C2CCN(c3ccccc3)C2)CC1
InChIInChI=1S/C21H26N4O/c26-21(20-9-4-5-11-22-20)24-13-6-12-23(15-16-24)19-10-14-25(17-19)18-7-2-1-3-8-18/h1-5,7-9,11,19H,6,10,12-17H2
InChIKeyNTXBSSNXPHEDBW-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.51
Rot. Bonds3

About [4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

[4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (PubChem CID 138382454) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is [4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
PubChem CID138382454
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name[4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCN(C2CCN(c3ccccc3)C2)CC1
InChIInChI=1S/C21H26N4O/c26-21(20-9-4-5-11-22-20)24-13-6-12-23(15-16-24)19-10-14-25(17-19)18-7-2-1-3-8-18/h1-5,7-9,11,19H,6,10,12-17H2
InChIKeyNTXBSSNXPHEDBW-UHFFFAOYSA-N
XLogP2.51
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 24790572
[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 131897535
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110807707
pyridin-2-yl-[4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepan-1-yl]methanone
CID 95590504
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
(3-hydroxy-2-pyridinyl)-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 95707922
1-(cyclopropylmethyl)-3-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054763
2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110808251
[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080358
(3-methyl-4-phenylpiperazin-1-yl)-pyridin-2-ylmethanone
CID 110741099
(3-aminopiperidin-1-yl)-pyridin-2-ylmethanone
CID 61295902
[4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 97154394

Frequently Asked Questions

What is the IUPAC name of [4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (CID 138382454) is [4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCCN(C2CCN(c3ccccc3)C2)CC1.
What is the InChIKey of [4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The InChIKey is NTXBSSNXPHEDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c26-21(20-9-4-5-11-22-20)24-13-6-12-23(15-16-24)19-10-14-25(17-19)18-7-2-1-3-8-18/h1-5,7-9,11,19H,6,10,12-17H2.
What are the key properties of [4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
[4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone has a molecular weight of 350.47 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-phenylpyrrolidin-3-yl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 138382454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).