(1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C18H23N5O2 — CID 168678779

IUPAC(1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)n1cnc(C(=O)N2C[C@@H]3C(C(=O)N(C)C4(C#N)CC4)[C@@H]3C2)c1
InChIInChI=1S/C18H23N5O2/c1-11(2)23-8-14(20-10-23)16(24)22-6-12-13(7-22)15(12)17(25)21(3)18(9-19)4-5-18/h8,10-13,15H,4-7H2,1-3H3/t12-,13+,15?
InChIKeyMMCRJAJVHRPWET-NNQSOWQGSA-N
MW341.42 g/mol
LogP1.30
Rot. Bonds4

About (1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 168678779) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID168678779
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)n1cnc(C(=O)N2C[C@@H]3C(C(=O)N(C)C4(C#N)CC4)[C@@H]3C2)c1
InChIInChI=1S/C18H23N5O2/c1-11(2)23-8-14(20-10-23)16(24)22-6-12-13(7-22)15(12)17(25)21(3)18(9-19)4-5-18/h8,10-13,15H,4-7H2,1-3H3/t12-,13+,15?
InChIKeyMMCRJAJVHRPWET-NNQSOWQGSA-N
XLogP1.30
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 168678779) is (1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)n1cnc(C(=O)N2C[C@@H]3C(C(=O)N(C)C4(C#N)CC4)[C@@H]3C2)c1.
What is the InChIKey of (1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is MMCRJAJVHRPWET-NNQSOWQGSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-11(2)23-8-14(20-10-23)16(24)22-6-12-13(7-22)15(12)17(25)21(3)18(9-19)4-5-18/h8,10-13,15H,4-7H2,1-3H3/t12-,13+,15?.
What are the key properties of (1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(1-cyanocyclopropyl)-N-methyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 168678779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).