trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine

C29H31N5O — CID 11178792

About trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine

trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine (PubChem CID 11178792) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine
• PubChem CID: 11178792
• Molecular Formula: C29H31N5O
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.25
• IUPAC Name: trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine
• SMILES: COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5c4ccc4cccnc45)C3)nc2c1
• InChI: InChI=1S/C29H31N5O/c1-18-13-27(33-26-15-23(35-3)9-11-24(18)26)32-22-8-7-21(14-22)31-16-20-17-34(2)29-25(20)10-6-19-5-4-12-30-28(19)29/h4-6,9-13,15,17,21-22,31H,7-8,14,16H2,1-3H3,(H,32,33)/t21-,22-/m0/s1
• InChIKey: OCYOCCVPAPEXPF-VXKWHMMOSA-N
• XLogP: 5.71
• TPSA: 64.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine?

The IUPAC name of trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine (CID 11178792) is trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine.

What is the SMILES notation for trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine?

The canonical SMILES for trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine is COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5c4ccc4cccnc45)C3)nc2c1.

What is the InChIKey of trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine?

The InChIKey is OCYOCCVPAPEXPF-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H31N5O/c1-18-13-27(33-26-15-23(35-3)9-11-24(18)26)32-22-8-7-21(14-22)31-16-20-17-34(2)29-25(20)10-6-19-5-4-12-30-28(19)29/h4-6,9-13,15,17,21-22,31H,7-8,14,16H2,1-3H3,(H,32,33)/t21-,22-/m0/s1.

What are the key properties of trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine?

trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine has a molecular weight of 465.60 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine is sourced from PubChem (CID 11178792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).