N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C25H27ClN4O — CID 23567878

About N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 23567878) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

• Compound Name: N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
• PubChem CID: 23567878
• Molecular Formula: C25H27ClN4O
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.19
• IUPAC Name: N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
• SMILES: CC#CCN(CC1CC1)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2
• InChI: InChI=1S/C25H27ClN4O/c1-4-5-13-29(15-17-9-10-17)25-20-7-6-8-22(20)27-24-23(16(2)28-30(24)25)19-12-11-18(31-3)14-21(19)26/h11-12,14,17H,6-10,13,15H2,1-3H3
• InChIKey: GRJPOPAAEQYWRI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 42.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

The IUPAC name of N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 23567878) is N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

What is the SMILES notation for N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

The canonical SMILES for N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CC#CCN(CC1CC1)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2.

What is the InChIKey of N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

The InChIKey is GRJPOPAAEQYWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-4-5-13-29(15-17-9-10-17)25-20-7-6-8-22(20)27-24-23(16(2)28-30(24)25)19-12-11-18(31-3)14-21(19)26/h11-12,14,17H,6-10,13,15H2,1-3H3.

What are the key properties of N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 434.97 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 23567878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).