(1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C23H27N3O3 — CID 129261096

IUPAC(1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)C3[C@H]4CNC[C@@H]34)c2)ccc1OC1CCOCC1
InChIInChI=1S/C23H27N3O3/c1-14-10-15(2-3-20(14)29-17-5-8-28-9-6-17)16-4-7-25-21(11-16)26-23(27)22-18-12-24-13-19(18)22/h2-4,7,10-11,17-19,22,24H,5-6,8-9,12-13H2,1H3,(H,25,26,27)/t18-,19+,22?
InChIKeyUSMHNXKOQHVAEQ-QIDMFYOTSA-N
MW393.49 g/mol
LogP3.02
Rot. Bonds5

About (1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 129261096) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID129261096
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)C3[C@H]4CNC[C@@H]34)c2)ccc1OC1CCOCC1
InChIInChI=1S/C23H27N3O3/c1-14-10-15(2-3-20(14)29-17-5-8-28-9-6-17)16-4-7-25-21(11-16)26-23(27)22-18-12-24-13-19(18)22/h2-4,7,10-11,17-19,22,24H,5-6,8-9,12-13H2,1H3,(H,25,26,27)/t18-,19+,22?
InChIKeyUSMHNXKOQHVAEQ-QIDMFYOTSA-N
XLogP3.02
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 129261096) is (1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is Cc1cc(-c2ccnc(NC(=O)C3[C@H]4CNC[C@@H]34)c2)ccc1OC1CCOCC1.
What is the InChIKey of (1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is USMHNXKOQHVAEQ-QIDMFYOTSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-14-10-15(2-3-20(14)29-17-5-8-28-9-6-17)16-4-7-25-21(11-16)26-23(27)22-18-12-24-13-19(18)22/h2-4,7,10-11,17-19,22,24H,5-6,8-9,12-13H2,1H3,(H,25,26,27)/t18-,19+,22?.
What are the key properties of (1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 129261096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).