2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone

C30H36N6O3 — CID 70964875

About 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone

2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone (PubChem CID 70964875) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone
• PubChem CID: 70964875
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone
• SMILES: NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12)[C@H]1CCOc2cccnc21
• InChI: InChI=1S/C30H36N6O3/c31-11-3-4-14-35(26-10-17-39-27-8-5-12-33-29(26)27)20-24-30-23(9-13-32-24)22-6-1-2-7-25(22)36(30)21-28(37)34-15-18-38-19-16-34/h1-2,5-9,12-13,26H,3-4,10-11,14-21,31H2/t26-/m0/s1
• InChIKey: NYMIOFBWIRTORZ-SANMLTNESA-N
• XLogP: 3.51
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone (CID 70964875) is 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone is NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12)[C@H]1CCOc2cccnc21.

What is the InChIKey of 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?

The InChIKey is NYMIOFBWIRTORZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H36N6O3/c31-11-3-4-14-35(26-10-17-39-27-8-5-12-33-29(26)27)20-24-30-23(9-13-32-24)22-6-1-2-7-25(22)36(30)21-28(37)34-15-18-38-19-16-34/h1-2,5-9,12-13,26H,3-4,10-11,14-21,31H2/t26-/m0/s1.

What are the key properties of 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?

2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone has a molecular weight of 528.66 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-aminobutyl-[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 70964875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).