2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol

C30H35ClN4O — CID 166137594

About 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol

2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol (PubChem CID 166137594) has the molecular formula C30H35ClN4O and a molecular weight of 503.09 g/mol. Its IUPAC name is 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol
• PubChem CID: 166137594
• Molecular Formula: C30H35ClN4O
• Molecular Weight: 503.09 g/mol
• Exact Mass: 502.25
• IUPAC Name: 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol
• SMILES: [H]/N=C(\c1ccc(C(C)(C)O)c(Cl)c1)c1cc(-c2ccc3c(c2)CCC(N2CCCC2)CC3)cnc1N
• InChI: InChI=1S/C30H35ClN4O/c1-30(2,36)26-12-9-22(17-27(26)31)28(32)25-16-23(18-34-29(25)33)21-6-5-19-7-10-24(11-8-20(19)15-21)35-13-3-4-14-35/h5-6,9,12,15-18,24,32,36H,3-4,7-8,10-11,13-14H2,1-2H3,(H2,33,34)/b32-28+
• InChIKey: DJYVRMABCODFKS-VEWQFJOQSA-N
• XLogP: 5.97
• TPSA: 86.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.09
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol?

The IUPAC name of 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol (CID 166137594) is 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol.

What is the SMILES notation for 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol?

The canonical SMILES for 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol is [H]/N=C(\c1ccc(C(C)(C)O)c(Cl)c1)c1cc(-c2ccc3c(c2)CCC(N2CCCC2)CC3)cnc1N.

What is the InChIKey of 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol?

The InChIKey is DJYVRMABCODFKS-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H35ClN4O/c1-30(2,36)26-12-9-22(17-27(26)31)28(32)25-16-23(18-34-29(25)33)21-6-5-19-7-10-24(11-8-20(19)15-21)35-13-3-4-14-35/h5-6,9,12,15-18,24,32,36H,3-4,7-8,10-11,13-14H2,1-2H3,(H2,33,34)/b32-28+.

What are the key properties of 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol?

2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol has a molecular weight of 503.09 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol is sourced from PubChem (CID 166137594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).