1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride

C30H36Cl2N4O2 — CID 68657490

About 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride

1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride (PubChem CID 68657490) has the molecular formula C30H36Cl2N4O2 and a molecular weight of 555.55 g/mol. Its IUPAC name is 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride
• PubChem CID: 68657490
• Molecular Formula: C30H36Cl2N4O2
• Molecular Weight: 555.55 g/mol
• Exact Mass: 554.22
• IUPAC Name: 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride
• SMILES: Cl.Cl.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(CCN1CCCC1)CC2
• InChI: InChI=1S/C30H34N4O2.2ClH/c1-31-28-12-15-33(18-17-32-13-5-6-14-32)21-27(28)26-10-9-24(19-29(26)31)34-16-11-25(20-30(34)35)36-22-23-7-3-2-4-8-23;;/h2-4,7-11,16,19-20H,5-6,12-15,17-18,21-22H2,1H3;2*1H
• InChIKey: OFUFKOKPPFRWFA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 42.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride?

The IUPAC name of 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride (CID 68657490) is 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride.

What is the SMILES notation for 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride?

The canonical SMILES for 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride is Cl.Cl.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(CCN1CCCC1)CC2.

What is the InChIKey of 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride?

The InChIKey is OFUFKOKPPFRWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2.2ClH/c1-31-28-12-15-33(18-17-32-13-5-6-14-32)21-27(28)26-10-9-24(19-29(26)31)34-16-11-25(20-30(34)35)36-22-23-7-3-2-4-8-23;;/h2-4,7-11,16,19-20H,5-6,12-15,17-18,21-22H2,1H3;2*1H.

What are the key properties of 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride?

1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride has a molecular weight of 555.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride is sourced from PubChem (CID 68657490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).