N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C24H32N4O2 — CID 22178027

IUPACN-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCC(CCC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2
InChIInChI=1S/C24H32N4O2/c1-6-8-17(9-7-2)25-23-20-13-30-14-21(20)26-24-22(16(4)27-28(23)24)19-11-10-18(29-5)12-15(19)3/h10-12,17,25H,6-9,13-14H2,1-5H3
InChIKeySDZXAOOUDMGXKW-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.43
Rot. Bonds8

About N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22178027) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22178027
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC NameN-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCC(CCC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2
InChIInChI=1S/C24H32N4O2/c1-6-8-17(9-7-2)25-23-20-13-30-14-21(20)26-24-22(16(4)27-28(23)24)19-11-10-18(29-5)12-15(19)3/h10-12,17,25H,6-9,13-14H2,1-5H3
InChIKeySDZXAOOUDMGXKW-UHFFFAOYSA-N
XLogP5.43
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22178027) is N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCCC(CCC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2.
What is the InChIKey of N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is SDZXAOOUDMGXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-6-8-17(9-7-2)25-23-20-13-30-14-21(20)26-24-22(16(4)27-28(23)24)19-11-10-18(29-5)12-15(19)3/h10-12,17,25H,6-9,13-14H2,1-5H3.
What are the key properties of N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 408.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-4-yl-10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22178027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).