1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one

C31H31N9O2 — CID 164943864

About 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one

1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one (PubChem CID 164943864) has the molecular formula C31H31N9O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one.

Molecular Properties

• Compound Name: 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one
• PubChem CID: 164943864
• Molecular Formula: C31H31N9O2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.26
• IUPAC Name: 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one
• SMILES: [C-]#[N+]CC1(CN2CCC3(C2)C(=O)N(OC)c2cnc4[nH]c(-c5cnn(C)c5)c(-c5ccc6c(cnn6C)c5)c4c23)CC1
• InChI: InChI=1S/C31H31N9O2/c1-32-16-30(7-8-30)17-39-10-9-31(18-39)26-23(40(42-4)29(31)41)14-33-28-25(26)24(27(36-28)21-13-34-37(2)15-21)19-5-6-22-20(11-19)12-35-38(22)3/h5-6,11-15H,7-10,16-18H2,2-4H3,(H,33,36)
• InChIKey: AKVKHRUFQMJHEQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 101.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one?

The IUPAC name of 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one (CID 164943864) is 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one.

What is the SMILES notation for 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one?

The canonical SMILES for 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one is [C-]#[N+]CC1(CN2CCC3(C2)C(=O)N(OC)c2cnc4[nH]c(-c5cnn(C)c5)c(-c5ccc6c(cnn6C)c5)c4c23)CC1.

What is the InChIKey of 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one?

The InChIKey is AKVKHRUFQMJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O2/c1-32-16-30(7-8-30)17-39-10-9-31(18-39)26-23(40(42-4)29(31)41)14-33-28-25(26)24(27(36-28)21-13-34-37(2)15-21)19-5-6-22-20(11-19)12-35-38(22)3/h5-6,11-15H,7-10,16-18H2,2-4H3,(H,33,36).

What are the key properties of 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one?

1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one has a molecular weight of 561.65 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one is sourced from PubChem (CID 164943864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).