(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

C18H23N5O — CID 176940768

IUPAC(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CC(C)C[C@@H]2C3)cc1-c1cnn(C)n1
InChIInChI=1S/C18H23N5O/c1-11-6-14-9-15(7-11)23(14)18(24)20-13-5-4-12(2)16(8-13)17-10-19-22(3)21-17/h4-5,8,10-11,14-15H,6-7,9H2,1-3H3,(H,20,24)/t11?,14-,15?/m1/s1
InChIKeyAWPCKYJSJWICSR-XGTXGMFGSA-N
MW325.42 g/mol
LogP3.20
Rot. Bonds2

About (5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176940768) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176940768
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CC(C)C[C@@H]2C3)cc1-c1cnn(C)n1
InChIInChI=1S/C18H23N5O/c1-11-6-14-9-15(7-11)23(14)18(24)20-13-5-4-12(2)16(8-13)17-10-19-22(3)21-17/h4-5,8,10-11,14-15H,6-7,9H2,1-3H3,(H,20,24)/t11?,14-,15?/m1/s1
InChIKeyAWPCKYJSJWICSR-XGTXGMFGSA-N
XLogP3.20
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 169177032
N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176631
N-[3-(3-fluoropyrazolo[1,5-a]pyrazin-6-yl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 171511845
N-[3-(6-cyano-2-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176130
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677509
N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
CID 169177056
(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941188
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431677
(1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176007
(5R)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176083

Frequently Asked Questions

What is the IUPAC name of (5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176940768) is (5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1ccc(NC(=O)N2C3CC(C)C[C@@H]2C3)cc1-c1cnn(C)n1.
What is the InChIKey of (5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is AWPCKYJSJWICSR-XGTXGMFGSA-N. The full InChI is InChI=1S/C18H23N5O/c1-11-6-14-9-15(7-11)23(14)18(24)20-13-5-4-12(2)16(8-13)17-10-19-22(3)21-17/h4-5,8,10-11,14-15H,6-7,9H2,1-3H3,(H,20,24)/t11?,14-,15?/m1/s1.
What are the key properties of (5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176940768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).