1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone

C19H28N4O2 — CID 165420780

IUPAC1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCC(c3ccncc3)CC2)C1
InChIInChI=1S/C19H28N4O2/c1-14(24)23-12-17(2-3-18(20)13-23)19(25)22-10-6-16(7-11-22)15-4-8-21-9-5-15/h4-5,8-9,16-18H,2-3,6-7,10-13,20H2,1H3/t17-,18+/m1/s1
InChIKeyLLKQCHGEJSWEMK-MSOLQXFVSA-N
MW344.46 g/mol
LogP1.37
Rot. Bonds2

About 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone

1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone (PubChem CID 165420780) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone
PubChem CID165420780
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCC(c3ccncc3)CC2)C1
InChIInChI=1S/C19H28N4O2/c1-14(24)23-12-17(2-3-18(20)13-23)19(25)22-10-6-16(7-11-22)15-4-8-21-9-5-15/h4-5,8-9,16-18H,2-3,6-7,10-13,20H2,1H3/t17-,18+/m1/s1
InChIKeyLLKQCHGEJSWEMK-MSOLQXFVSA-N
XLogP1.37
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone with MolForge

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Related Compounds

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
1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride
CID 166600050
N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide
CID 142185222
1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride
CID 166600126
1-[4-(2-pyridin-4-ylmorpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 110102575
[1-(oxolane-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 91838125
1-(4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 129301457
1-[4-(4-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone
CID 60894221
(3-aminopyrrolidin-1-yl)-(1-pyridin-4-ylpiperidin-4-yl)methanone;hydrochloride
CID 22721764
1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride
CID 166600288
2-cyclohexyl-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 22585642
4-pyridin-4-ylpiperidine-1-carbothioamide
CID 154522101

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone?
The IUPAC name of 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone (CID 165420780) is 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone?
The canonical SMILES for 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCC(c3ccncc3)CC2)C1.
What is the InChIKey of 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone?
The InChIKey is LLKQCHGEJSWEMK-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14(24)23-12-17(2-3-18(20)13-23)19(25)22-10-6-16(7-11-22)15-4-8-21-9-5-15/h4-5,8-9,16-18H,2-3,6-7,10-13,20H2,1H3/t17-,18+/m1/s1.
What are the key properties of 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone?
1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone has a molecular weight of 344.46 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone is sourced from PubChem (CID 165420780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).