4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one

C34H42N6O — CID 166137626

IUPAC4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one
SMILES[H]/N=C(\c1ccc(N2CCN(C)C(=O)C2)cc1)c1cc(-c2ccc3c(c2)CCC(C)(N2CCCC2C)CC3)cnc1N
InChIInChI=1S/C34H42N6O/c1-23-5-4-16-40(23)34(2)14-12-24-6-7-26(19-27(24)13-15-34)28-20-30(33(36)37-21-28)32(35)25-8-10-29(11-9-25)39-18-17-38(3)31(41)22-39/h6-11,19-21,23,35H,4-5,12-18,22H2,1-3H3,(H2,36,37)/b35-32+
InChIKeyQNCCIYCRNRGHQD-LVYIWIAJSA-N
MW550.75 g/mol
LogP5.15
Rot. Bonds5

About 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one

4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one (PubChem CID 166137626) has the molecular formula C34H42N6O and a molecular weight of 550.75 g/mol. Its IUPAC name is 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one
PubChem CID166137626
Molecular FormulaC34H42N6O
Molecular Weight550.75 g/mol
Exact Mass550.34
IUPAC Name4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one
SMILES[H]/N=C(\c1ccc(N2CCN(C)C(=O)C2)cc1)c1cc(-c2ccc3c(c2)CCC(C)(N2CCCC2C)CC3)cnc1N
InChIInChI=1S/C34H42N6O/c1-23-5-4-16-40(23)34(2)14-12-24-6-7-26(19-27(24)13-15-34)28-20-30(33(36)37-21-28)32(35)25-8-10-29(11-9-25)39-18-17-38(3)31(41)22-39/h6-11,19-21,23,35H,4-5,12-18,22H2,1-3H3,(H2,36,37)/b35-32+
InChIKeyQNCCIYCRNRGHQD-LVYIWIAJSA-N
XLogP5.15
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one (CID 166137626) is 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one is [H]/N=C(\c1ccc(N2CCN(C)C(=O)C2)cc1)c1cc(-c2ccc3c(c2)CCC(C)(N2CCCC2C)CC3)cnc1N.
What is the InChIKey of 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one?
The InChIKey is QNCCIYCRNRGHQD-LVYIWIAJSA-N. The full InChI is InChI=1S/C34H42N6O/c1-23-5-4-16-40(23)34(2)14-12-24-6-7-26(19-27(24)13-15-34)28-20-30(33(36)37-21-28)32(35)25-8-10-29(11-9-25)39-18-17-38(3)31(41)22-39/h6-11,19-21,23,35H,4-5,12-18,22H2,1-3H3,(H2,36,37)/b35-32+.
What are the key properties of 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one?
4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one has a molecular weight of 550.75 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 166137626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).