N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

C19H22N4O2 — CID 156610102

IUPACN-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCOc1ccc(CNC(=O)N2C3CCC2c2cnc(C)nc2C3)cc1
InChIInChI=1S/C19H22N4O2/c1-12-20-11-16-17(22-12)9-14-5-8-18(16)23(14)19(24)21-10-13-3-6-15(25-2)7-4-13/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,21,24)
InChIKeyOULJSRPRMKSOEB-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.77
Rot. Bonds3

About N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 156610102) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID156610102
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCOc1ccc(CNC(=O)N2C3CCC2c2cnc(C)nc2C3)cc1
InChIInChI=1S/C19H22N4O2/c1-12-20-11-16-17(22-12)9-14-5-8-18(16)23(14)19(24)21-10-13-3-6-15(25-2)7-4-13/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,21,24)
InChIKeyOULJSRPRMKSOEB-UHFFFAOYSA-N
XLogP2.77
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
CID 156610010
(1R,9S)-N-(4-methoxy-2-methylphenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196663
4-N-[(4-methoxyphenyl)methyl]-1-N-[(6-methyl-3-pyridinyl)methyl]piperidine-1,4-dicarboxamide
CID 154839476
(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95801824
N-[(4-methoxyphenyl)methyl]-2-(4-propyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052145
(1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
CID 137256777
N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
CID 90631414
N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 669628
N-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121186209
N-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27516864
1-cyclobutyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 110687475
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 156610102) is N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is COc1ccc(CNC(=O)N2C3CCC2c2cnc(C)nc2C3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is OULJSRPRMKSOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-20-11-16-17(22-12)9-14-5-8-18(16)23(14)19(24)21-10-13-3-6-15(25-2)7-4-13/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,21,24).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 156610102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).