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

C33H35N5O4 — CID 71538067

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

3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71538067) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 71538067
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3ccc(N)nc3)n1CC2
• InChI: InChI=1S/C33H35N5O4/c1-19(2)42-30-15-25-20(13-29(30)41-3)10-11-38-28(25)14-26(32(38)21-8-9-31(34)36-16-21)33(40)37-23(18-39)12-22-17-35-27-7-5-4-6-24(22)27/h4-9,13-17,19,23,35,39H,10-12,18H2,1-3H3,(H2,34,36)(H,37,40)/t23-/m1/s1
• InChIKey: VTXQQGAMQOTICD-HSZRJFAPSA-N
• XLogP: 4.97
• TPSA: 127.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71538067) is 3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

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

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3ccc(N)nc3)n1CC2.

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

The InChIKey is VTXQQGAMQOTICD-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-19(2)42-30-15-25-20(13-29(30)41-3)10-11-38-28(25)14-26(32(38)21-8-9-31(34)36-16-21)33(40)37-23(18-39)12-22-17-35-27-7-5-4-6-24(22)27/h4-9,13-17,19,23,35,39H,10-12,18H2,1-3H3,(H2,34,36)(H,37,40)/t23-/m1/s1.

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

3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71538067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).