12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide

C23H23N5O3 — CID 171141260

IUPAC12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide
SMILESCOc1ccc(C(=O)N2C3CCC2Cn2c(-c4ccccc4)nc(C(N)=O)c2C3)cn1
InChIInChI=1S/C23H23N5O3/c1-31-19-10-7-15(12-25-19)23(30)28-16-8-9-17(28)13-27-18(11-16)20(21(24)29)26-22(27)14-5-3-2-4-6-14/h2-7,10,12,16-17H,8-9,11,13H2,1H3,(H2,24,29)
InChIKeyYMQPUYWOUZPBBH-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.28
Rot. Bonds4

About 12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide

12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide (PubChem CID 171141260) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide.

Molecular Properties

Compound Name12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide
PubChem CID171141260
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide
SMILESCOc1ccc(C(=O)N2C3CCC2Cn2c(-c4ccccc4)nc(C(N)=O)c2C3)cn1
InChIInChI=1S/C23H23N5O3/c1-31-19-10-7-15(12-25-19)23(30)28-16-8-9-17(28)13-27-18(11-16)20(21(24)29)26-22(27)14-5-3-2-4-6-14/h2-7,10,12,16-17H,8-9,11,13H2,1H3,(H2,24,29)
InChIKeyYMQPUYWOUZPBBH-UHFFFAOYSA-N
XLogP2.28
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide?
The IUPAC name of 12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide (CID 171141260) is 12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide.
What is the SMILES notation for 12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide?
The canonical SMILES for 12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide is COc1ccc(C(=O)N2C3CCC2Cn2c(-c4ccccc4)nc(C(N)=O)c2C3)cn1.
What is the InChIKey of 12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide?
The InChIKey is YMQPUYWOUZPBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-31-19-10-7-15(12-25-19)23(30)28-16-8-9-17(28)13-27-18(11-16)20(21(24)29)26-22(27)14-5-3-2-4-6-14/h2-7,10,12,16-17H,8-9,11,13H2,1H3,(H2,24,29).
What are the key properties of 12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide?
12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide is sourced from PubChem (CID 171141260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).