11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C18H21N5O — CID 2027973

IUPAC11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCC(C)c1ccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCC4)cc1
InChIInChI=1S/C18H21N5O/c1-11(2)13-8-6-12(7-9-13)10-19-17-21-18-20-15-5-3-4-14(15)16(24)23(18)22-17/h6-9,11H,3-5,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyWLHDEGQCMDHBMN-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.64
Rot. Bonds4

About 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 2027973) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID2027973
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCC(C)c1ccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCC4)cc1
InChIInChI=1S/C18H21N5O/c1-11(2)13-8-6-12(7-9-13)10-19-17-21-18-20-15-5-3-4-14(15)16(24)23(18)22-17/h6-9,11H,3-5,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyWLHDEGQCMDHBMN-UHFFFAOYSA-N
XLogP2.64
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 2027973) is 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is CC(C)c1ccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCC4)cc1.
What is the InChIKey of 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is WLHDEGQCMDHBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-11(2)13-8-6-12(7-9-13)10-19-17-21-18-20-15-5-3-4-14(15)16(24)23(18)22-17/h6-9,11H,3-5,10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 323.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-propan-2-ylphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 2027973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).