18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

C32H32N3OP — CID 178039156

About 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (PubChem CID 178039156) has the molecular formula C32H32N3OP and a molecular weight of 505.60 g/mol. Its IUPAC name is 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

Molecular Properties

• Compound Name: 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
• PubChem CID: 178039156
• Molecular Formula: C32H32N3OP
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.23
• IUPAC Name: 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(C3CC3)c2C2CC1c1nc3ccc(-c4ccc(C5(C)CCC5)c(P)c4)cc3n12
• InChI: InChI=1S/C32H32N3OP/c1-32(13-4-14-32)23-11-9-20(16-28(23)37)19-10-12-24-25(15-19)35-26-17-27(30(35)33-24)34(2)31(36)22-6-3-5-21(29(22)26)18-7-8-18/h3,5-6,9-12,15-16,18,26-27H,4,7-8,13-14,17,37H2,1-2H3
• InChIKey: VDYVWTAVPKXZFY-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The IUPAC name of 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (CID 178039156) is 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

What is the SMILES notation for 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The canonical SMILES for 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is CN1C(=O)c2cccc(C3CC3)c2C2CC1c1nc3ccc(-c4ccc(C5(C)CCC5)c(P)c4)cc3n12.

What is the InChIKey of 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The InChIKey is VDYVWTAVPKXZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N3OP/c1-32(13-4-14-32)23-11-9-20(16-28(23)37)19-10-12-24-25(15-19)35-26-17-27(30(35)33-24)34(2)31(36)22-6-3-5-21(29(22)26)18-7-8-18/h3,5-6,9-12,15-16,18,26-27H,4,7-8,13-14,17,37H2,1-2H3.

What are the key properties of 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one has a molecular weight of 505.60 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is sourced from PubChem (CID 178039156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).