N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C29H32N6O4 — CID 155700609

About N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155700609) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 155700609
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: COc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3CCC4)n1)CN(C(=O)C1CC1C1CCOC1)CC2
• InChI: InChI=1S/C29H32N6O4/c1-38-24-13-17-7-10-34(29(37)21-14-20(21)18-8-11-39-16-18)15-19(17)12-22(24)28(36)31-25-5-2-4-23(30-25)27-33-32-26-6-3-9-35(26)27/h2,4-5,12-13,18,20-21H,3,6-11,14-16H2,1H3,(H,30,31,36)
• InChIKey: SYEVAWLHMNPLHM-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155700609) is N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3CCC4)n1)CN(C(=O)C1CC1C1CCOC1)CC2.

What is the InChIKey of N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is SYEVAWLHMNPLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-38-24-13-17-7-10-34(29(37)21-14-20(21)18-8-11-39-16-18)15-19(17)12-22(24)28(36)31-25-5-2-4-23(30-25)27-33-32-26-6-3-9-35(26)27/h2,4-5,12-13,18,20-21H,3,6-11,14-16H2,1H3,(H,30,31,36).

What are the key properties of N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155700609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).