1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone

C21H34N6O2 — CID 165420589

IUPAC1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)C1
InChIInChI=1S/C21H34N6O2/c1-15(28)26-13-17(6-7-18(22)14-26)21(29)25-11-8-16(9-12-25)20-24-23-19-5-3-2-4-10-27(19)20/h16-18H,2-14,22H2,1H3/t17-,18+/m1/s1
InChIKeySBBTWHYQVIGEEG-MSOLQXFVSA-N
MW402.54 g/mol
LogP1.30
Rot. Bonds2

About 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone

1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone (PubChem CID 165420589) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone
PubChem CID165420589
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)C1
InChIInChI=1S/C21H34N6O2/c1-15(28)26-13-17(6-7-18(22)14-26)21(29)25-11-8-16(9-12-25)20-24-23-19-5-3-2-4-10-27(19)20/h16-18H,2-14,22H2,1H3/t17-,18+/m1/s1
InChIKeySBBTWHYQVIGEEG-MSOLQXFVSA-N
XLogP1.30
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone
CID 165420780
1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 72889793
tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate
CID 167945088
2-methyl-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 42947532
1-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92624089
(4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 92595107
2-phenyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 110235638
2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
CID 162626095
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92594074
N-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 127917847
(1-propylsulfonylpiperidin-3-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55683596
N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide
CID 119060560

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone (CID 165420589) is 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)C1.
What is the InChIKey of 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone?
The InChIKey is SBBTWHYQVIGEEG-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-15(28)26-13-17(6-7-18(22)14-26)21(29)25-11-8-16(9-12-25)20-24-23-19-5-3-2-4-10-27(19)20/h16-18H,2-14,22H2,1H3/t17-,18+/m1/s1.
What are the key properties of 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone?
1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone has a molecular weight of 402.54 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone is sourced from PubChem (CID 165420589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).