(1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

C20H25N5O — CID 97158351

IUPAC(1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)N1C[C@H]2CCCC[C@@]21c1ccccc1
InChIInChI=1S/C20H25N5O/c26-19(21-13-18-23-22-17-10-6-12-24(17)18)25-14-16-9-4-5-11-20(16,25)15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2,(H,21,26)/t16-,20-/m1/s1
InChIKeyXHYOSGVCVISGTR-OXQOHEQNSA-N
MW351.45 g/mol
LogP2.84
Rot. Bonds3

About (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

(1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 97158351) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
PubChem CID97158351
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name(1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)N1C[C@H]2CCCC[C@@]21c1ccccc1
InChIInChI=1S/C20H25N5O/c26-19(21-13-18-23-22-17-10-6-12-24(17)18)25-14-16-9-4-5-11-20(16,25)15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2,(H,21,26)/t16-,20-/m1/s1
InChIKeyXHYOSGVCVISGTR-OXQOHEQNSA-N
XLogP2.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide with MolForge

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 75397417
N-[(3,4-dimethoxyphenyl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 71846159
N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 75443016
(1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 97257126
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 94160787
[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone
CID 97081416
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 94028932
1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 78902535
1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95299077
(1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 97014955
1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 110937101
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (CID 97158351) is (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is O=C(NCc1nnc2n1CCC2)N1C[C@H]2CCCC[C@@]21c1ccccc1.
What is the InChIKey of (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is XHYOSGVCVISGTR-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H25N5O/c26-19(21-13-18-23-22-17-10-6-12-24(17)18)25-14-16-9-4-5-11-20(16,25)15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2,(H,21,26)/t16-,20-/m1/s1.
What are the key properties of (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
(1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 97158351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).