(10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C25H31N5O4 — CID 155537340

IUPAC(10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCOc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C
InChIInChI=1S/C25H31N5O4/c1-28-19-8-9-22(27-23(19)30-12-4-3-5-20(30)25(28)33)26-18-7-6-16(15-21(18)34-2)24(32)29-13-10-17(31)11-14-29/h6-9,15,17,20,31H,3-5,10-14H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyCNXZBGZXQVDJRL-HXUWFJFHSA-N
MW465.55 g/mol
LogP2.77
Rot. Bonds4

About (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

(10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 155537340) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name(10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
PubChem CID155537340
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name(10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCOc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C
InChIInChI=1S/C25H31N5O4/c1-28-19-8-9-22(27-23(19)30-12-4-3-5-20(30)25(28)33)26-18-7-6-16(15-21(18)34-2)24(32)29-13-10-17(31)11-14-29/h6-9,15,17,20,31H,3-5,10-14H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyCNXZBGZXQVDJRL-HXUWFJFHSA-N
XLogP2.77
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The IUPAC name of (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 155537340) is (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.
What is the SMILES notation for (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The canonical SMILES for (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C.
What is the InChIKey of (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The InChIKey is CNXZBGZXQVDJRL-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-28-19-8-9-22(27-23(19)30-12-4-3-5-20(30)25(28)33)26-18-7-6-16(15-21(18)34-2)24(32)29-13-10-17(31)11-14-29/h6-9,15,17,20,31H,3-5,10-14H2,1-2H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
(10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 465.55 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-8-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 155537340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).