N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide

About N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide

N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide (PubChem CID 6620359) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide.

Molecular Properties

Compound Name	N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
PubChem CID	6620359
Molecular Formula	C27H37N5O2
Molecular Weight	463.63 g/mol
Exact Mass	463.29
IUPAC Name	N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
SMILES	Cc1ccc(Cn2c(C)c3cnn(CC(=O)NCCCN4CCCCCC4)c(=O)c3c2C)cc1
InChI	InChI=1S/C27H37N5O2/c1-20-9-11-23(12-10-20)18-31-21(2)24-17-29-32(27(34)26(24)22(31)3)19-25(33)28-13-8-16-30-14-6-4-5-7-15-30/h9-12,17H,4-8,13-16,18-19H2,1-3H3,(H,28,33)
InChIKey	AIYSQPAKJQQGSO-UHFFFAOYSA-N
XLogP	3.55
TPSA	72.16 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?

The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide (CID 6620359) is N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide.

What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?

The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide is Cc1ccc(Cn2c(C)c3cnn(CC(=O)NCCCN4CCCCCC4)c(=O)c3c2C)cc1.

What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?

The InChIKey is AIYSQPAKJQQGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-20-9-11-23(12-10-20)18-31-21(2)24-17-29-32(27(34)26(24)22(31)3)19-25(33)28-13-8-16-30-14-6-4-5-7-15-30/h9-12,17H,4-8,13-16,18-19H2,1-3H3,(H,28,33).

What are the key properties of N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?

N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide has a molecular weight of 463.63 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide is sourced from PubChem (CID 6620359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).