N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine

C27H31N3O2 — CID 155273495

About N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine

N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine (PubChem CID 155273495) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine.

Molecular Properties

• Compound Name: N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
• PubChem CID: 155273495
• Molecular Formula: C27H31N3O2
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.24
• IUPAC Name: N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
• SMILES: COc1cc2c3c(c(N(C)c4cc#ccc4)nc2cc1OCCCN1CCCC1)CCC3
• InChI: InChI=1S/C27H31N3O2/c1-29(20-10-4-3-5-11-20)27-22-13-8-12-21(22)23-18-25(31-2)26(19-24(23)28-27)32-17-9-16-30-14-6-7-15-30/h4,10-11,18-19H,6-9,12-17H2,1-2H3
• InChIKey: GLZJBCJTZGUKJB-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 37.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine?

The IUPAC name of N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine (CID 155273495) is N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine.

What is the SMILES notation for N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine?

The canonical SMILES for N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine is COc1cc2c3c(c(N(C)c4cc#ccc4)nc2cc1OCCCN1CCCC1)CCC3.

What is the InChIKey of N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine?

The InChIKey is GLZJBCJTZGUKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-29(20-10-4-3-5-11-20)27-22-13-8-12-21(22)23-18-25(31-2)26(19-24(23)28-27)32-17-9-16-30-14-6-7-15-30/h4,10-11,18-19H,6-9,12-17H2,1-2H3.

What are the key properties of N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine?

N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine has a molecular weight of 429.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,5-dien-3-yn-1-yl-8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine is sourced from PubChem (CID 155273495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).