(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C20H23N3O — CID 170617228

IUPAC(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CC(C)C[C@H]2C3)cc1-c1cccnc1
InChIInChI=1S/C20H23N3O/c1-13-8-17-11-18(9-13)23(17)20(24)22-16-6-5-14(2)19(10-16)15-4-3-7-21-12-15/h3-7,10,12-13,17-18H,8-9,11H2,1-2H3,(H,22,24)/t13?,17-,18?/m0/s1
InChIKeyZFPOTLQAVSDKQF-VXVMZULRSA-N
MW321.42 g/mol
LogP4.46
Rot. Bonds2

About (5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 170617228) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID170617228
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CC(C)C[C@H]2C3)cc1-c1cccnc1
InChIInChI=1S/C20H23N3O/c1-13-8-17-11-18(9-13)23(17)20(24)22-16-6-5-14(2)19(10-16)15-4-3-7-21-12-15/h3-7,10,12-13,17-18H,8-9,11H2,1-2H3,(H,22,24)/t13?,17-,18?/m0/s1
InChIKeyZFPOTLQAVSDKQF-VXVMZULRSA-N
XLogP4.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 170617228) is (5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1ccc(NC(=O)N2C3CC(C)C[C@H]2C3)cc1-c1cccnc1.
What is the InChIKey of (5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is ZFPOTLQAVSDKQF-VXVMZULRSA-N. The full InChI is InChI=1S/C20H23N3O/c1-13-8-17-11-18(9-13)23(17)20(24)22-16-6-5-14(2)19(10-16)15-4-3-7-21-12-15/h3-7,10,12-13,17-18H,8-9,11H2,1-2H3,(H,22,24)/t13?,17-,18?/m0/s1.
What are the key properties of (5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 170617228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).