1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide

C30H31N5O — CID 118717407

About 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide

1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 118717407) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 118717407
• Molecular Formula: C30H31N5O
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.25
• IUPAC Name: 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• SMILES: Cc1nc(C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
• InChI: InChI=1S/C30H31N5O/c1-19-28-23(20-10-2-5-13-24(20)35-28)18-27(33-19)30(36)32-17-9-8-16-31-29-21-11-3-6-14-25(21)34-26-15-7-4-12-22(26)29/h2-3,5-6,10-11,13-14,18,35H,4,7-9,12,15-17H2,1H3,(H,31,34)(H,32,36)
• InChIKey: XEPUHYVPCYWYRB-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 118717407) is 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide is Cc1nc(C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12.

What is the InChIKey of 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide?

The InChIKey is XEPUHYVPCYWYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O/c1-19-28-23(20-10-2-5-13-24(20)35-28)18-27(33-19)30(36)32-17-9-8-16-31-29-21-11-3-6-14-25(21)34-26-15-7-4-12-22(26)29/h2-3,5-6,10-11,13-14,18,35H,4,7-9,12,15-17H2,1H3,(H,31,34)(H,32,36).

What are the key properties of 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide?

1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 118717407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).