1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one

C18H31N5O — CID 70773595

IUPAC1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
SMILESCc1nc(C)n(CC(C)C(=O)N2CCCN(C3CCCC3)CC2)n1
InChIInChI=1S/C18H31N5O/c1-14(13-23-16(3)19-15(2)20-23)18(24)22-10-6-9-21(11-12-22)17-7-4-5-8-17/h14,17H,4-13H2,1-3H3
InChIKeyUXUNEDHXUMLHOE-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.01
Rot. Bonds4

About 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one

1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one (PubChem CID 70773595) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
PubChem CID70773595
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
SMILESCc1nc(C)n(CC(C)C(=O)N2CCCN(C3CCCC3)CC2)n1
InChIInChI=1S/C18H31N5O/c1-14(13-23-16(3)19-15(2)20-23)18(24)22-10-6-9-21(11-12-22)17-7-4-5-8-17/h14,17H,4-13H2,1-3H3
InChIKeyUXUNEDHXUMLHOE-UHFFFAOYSA-N
XLogP2.01
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one (CID 70773595) is 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one is Cc1nc(C)n(CC(C)C(=O)N2CCCN(C3CCCC3)CC2)n1.
What is the InChIKey of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The InChIKey is UXUNEDHXUMLHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-14(13-23-16(3)19-15(2)20-23)18(24)22-10-6-9-21(11-12-22)17-7-4-5-8-17/h14,17H,4-13H2,1-3H3.
What are the key properties of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one has a molecular weight of 333.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 70773595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).