[1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone

C23H30N4O — CID 99122577

IUPAC[1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCCN(c4ccc(C)nn4)CC3)CCCC2)c1
InChIInChI=1S/C23H30N4O/c1-18-7-5-8-20(17-18)23(11-3-4-12-23)22(28)27-14-6-13-26(15-16-27)21-10-9-19(2)24-25-21/h5,7-10,17H,3-4,6,11-16H2,1-2H3
InChIKeyAIBNAHACZLNEMA-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.64
Rot. Bonds3

About [1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone

[1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 99122577) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is [1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID99122577
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name[1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCCN(c4ccc(C)nn4)CC3)CCCC2)c1
InChIInChI=1S/C23H30N4O/c1-18-7-5-8-20(17-18)23(11-3-4-12-23)22(28)27-14-6-13-26(15-16-27)21-10-9-19(2)24-25-21/h5,7-10,17H,3-4,6,11-16H2,1-2H3
InChIKeyAIBNAHACZLNEMA-UHFFFAOYSA-N
XLogP3.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone (CID 99122577) is [1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone is Cc1cccc(C2(C(=O)N3CCCN(c4ccc(C)nn4)CC3)CCCC2)c1.
What is the InChIKey of [1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is AIBNAHACZLNEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-18-7-5-8-20(17-18)23(11-3-4-12-23)22(28)27-14-6-13-26(15-16-27)21-10-9-19(2)24-25-21/h5,7-10,17H,3-4,6,11-16H2,1-2H3.
What are the key properties of [1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
[1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)cyclopentyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 99122577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).