2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide

C25H28N4O2 — CID 55565291

IUPAC2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide
SMILESCc1cccc(C(=O)N2CCCN(C(C)C(=O)Nc3cccc4ncccc34)CC2)c1
InChIInChI=1S/C25H28N4O2/c1-18-7-3-8-20(17-18)25(31)29-14-6-13-28(15-16-29)19(2)24(30)27-23-11-4-10-22-21(23)9-5-12-26-22/h3-5,7-12,17,19H,6,13-16H2,1-2H3,(H,27,30)
InChIKeyQUZLHMQCGAZYQU-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.72
Rot. Bonds4

About 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide

2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide (PubChem CID 55565291) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide.

Molecular Properties

Compound Name2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide
PubChem CID55565291
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide
SMILESCc1cccc(C(=O)N2CCCN(C(C)C(=O)Nc3cccc4ncccc34)CC2)c1
InChIInChI=1S/C25H28N4O2/c1-18-7-3-8-20(17-18)25(31)29-14-6-13-28(15-16-29)19(2)24(30)27-23-11-4-10-22-21(23)9-5-12-26-22/h3-5,7-12,17,19H,6,13-16H2,1-2H3,(H,27,30)
InChIKeyQUZLHMQCGAZYQU-UHFFFAOYSA-N
XLogP3.72
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide
CID 55830652
2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-N-quinolin-5-ylpropanamide
CID 46527637
2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-N-quinolin-5-ylpropanamide
CID 42949605
(3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone
CID 95621591
[4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 136556893
2-(4-benzoylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 18094234
2-bromo-N-quinolin-5-ylpropanamide
CID 107902854
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
N-[(2S)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71691849
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
N-cyclopentyl-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 38217781

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide?
The IUPAC name of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide (CID 55565291) is 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide.
What is the SMILES notation for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide?
The canonical SMILES for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide is Cc1cccc(C(=O)N2CCCN(C(C)C(=O)Nc3cccc4ncccc34)CC2)c1.
What is the InChIKey of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide?
The InChIKey is QUZLHMQCGAZYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-7-3-8-20(17-18)25(31)29-14-6-13-28(15-16-29)19(2)24(30)27-23-11-4-10-22-21(23)9-5-12-26-22/h3-5,7-12,17,19H,6,13-16H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide?
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide has a molecular weight of 416.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide is sourced from PubChem (CID 55565291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).