1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

C29H38N6O — CID 42936124

IUPAC1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCC(c2nnc3n2CCCCC3)C1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C29H38N6O/c36-28(22-33-14-7-11-25(21-33)29-31-30-27-13-2-1-5-15-35(27)29)34-18-16-32(17-19-34)20-24-10-6-9-23-8-3-4-12-26(23)24/h3-4,6,8-10,12,25H,1-2,5,7,11,13-22H2
InChIKeyJSRVJCULIDCCHL-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.68
Rot. Bonds5

About 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (PubChem CID 42936124) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
PubChem CID42936124
Molecular FormulaC29H38N6O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC Name1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCC(c2nnc3n2CCCCC3)C1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C29H38N6O/c36-28(22-33-14-7-11-25(21-33)29-31-30-27-13-2-1-5-15-35(27)29)34-18-16-32(17-19-34)20-24-10-6-9-23-8-3-4-12-26(23)24/h3-4,6,8-10,12,25H,1-2,5,7,11,13-22H2
InChIKeyJSRVJCULIDCCHL-UHFFFAOYSA-N
XLogP3.68
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 112801401
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 42947360
1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 95832240
2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55858792
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 16583429
quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55488062
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
1-[3-[7-(quinolin-4-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 110262102
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
2-[4-(2-methylpropyl)phenyl]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003141
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527

Frequently Asked Questions

What is the IUPAC name of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (CID 42936124) is 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is O=C(CN1CCCC(c2nnc3n2CCCCC3)C1)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is JSRVJCULIDCCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O/c36-28(22-33-14-7-11-25(21-33)29-31-30-27-13-2-1-5-15-35(27)29)34-18-16-32(17-19-34)20-24-10-6-9-23-8-3-4-12-26(23)24/h3-4,6,8-10,12,25H,1-2,5,7,11,13-22H2.
What are the key properties of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 486.66 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 42936124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).