(1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide

C20H25N5O2 — CID 169420098

IUPAC(1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1C[C@H]2CCN(C(=O)CCn3cnnc3)C[C@H]21
InChIInChI=1S/C20H25N5O2/c26-19(7-8-24-13-22-23-14-24)25-9-6-16-10-17(18(16)12-25)20(27)21-11-15-4-2-1-3-5-15/h1-5,13-14,16-18H,6-12H2,(H,21,27)/t16-,17-,18-/m1/s1
InChIKeyOTPMQHHRZIGVEK-KZNAEPCWSA-N
MW367.45 g/mol
LogP1.47
Rot. Bonds6

About (1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide

(1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide (PubChem CID 169420098) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
PubChem CID169420098
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1C[C@H]2CCN(C(=O)CCn3cnnc3)C[C@H]21
InChIInChI=1S/C20H25N5O2/c26-19(7-8-24-13-22-23-14-24)25-9-6-16-10-17(18(16)12-25)20(27)21-11-15-4-2-1-3-5-15/h1-5,13-14,16-18H,6-12H2,(H,21,27)/t16-,17-,18-/m1/s1
InChIKeyOTPMQHHRZIGVEK-KZNAEPCWSA-N
XLogP1.47
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
CID 169410613
(1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
CID 169420212
1-(3-aminopropanoyl)-N-benzylpiperidine-4-carboxamide;hydrochloride
CID 119273066
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 95543224
N-benzyl-1-(4-pyrazol-1-ylbutanoyl)piperidine-4-carboxamide
CID 135104743
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
N-benzyl-1-[3-(2-hydroxyphenyl)propanoyl]piperidine-4-carboxamide
CID 31588009
N-benzyl-1-propanoylpiperidine-3-carboxamide
CID 47255092
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
N-benzyl-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidine-4-carboxamide
CID 78858542
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The IUPAC name of (1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide (CID 169420098) is (1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide.
What is the SMILES notation for (1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The canonical SMILES for (1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide is O=C(NCc1ccccc1)[C@@H]1C[C@H]2CCN(C(=O)CCn3cnnc3)C[C@H]21.
What is the InChIKey of (1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The InChIKey is OTPMQHHRZIGVEK-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H25N5O2/c26-19(7-8-24-13-22-23-14-24)25-9-6-16-10-17(18(16)12-25)20(27)21-11-15-4-2-1-3-5-15/h1-5,13-14,16-18H,6-12H2,(H,21,27)/t16-,17-,18-/m1/s1.
What are the key properties of (1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
(1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-N-benzyl-3-[3-(1,2,4-triazol-4-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide is sourced from PubChem (CID 169420098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).