N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide

C31H31N5O5 — CID 78103124

About N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide

N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 78103124) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 78103124
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)-c1nc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccnc3OC)n1CC2
• InChI: InChI=1S/C31H31N5O5/c1-39-25-14-18-10-12-36-28(22-8-6-11-32-31(22)41-3)27(35-29(36)23(18)15-26(25)40-2)30(38)34-20(17-37)13-19-16-33-24-9-5-4-7-21(19)24/h4-9,11,14-16,20,33,37H,10,12-13,17H2,1-3H3,(H,34,38)
• InChIKey: LRIRHAIKLQVOOM-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 123.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide?

The IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide (CID 78103124) is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide.

What is the SMILES notation for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide?

The canonical SMILES for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OC)-c1nc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccnc3OC)n1CC2.

What is the InChIKey of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide?

The InChIKey is LRIRHAIKLQVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-39-25-14-18-10-12-36-28(22-8-6-11-32-31(22)41-3)27(35-29(36)23(18)15-26(25)40-2)30(38)34-20(17-37)13-19-16-33-24-9-5-4-7-21(19)24/h4-9,11,14-16,20,33,37H,10,12-13,17H2,1-3H3,(H,34,38).

What are the key properties of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide?

N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 553.62 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 78103124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).