7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide

C30H34N6O2 — CID 134460546

About 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide

7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide (PubChem CID 134460546) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide
• PubChem CID: 134460546
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCC2)nc1)C1=NCCc2ccc(-c3cncc(CN4CCC(O)CC4)c3)cc21
• InChI: InChI=1S/C30H34N6O2/c37-26-8-13-35(14-9-26)20-21-15-24(18-31-17-21)23-4-3-22-7-10-32-29(27(22)16-23)30(38)34-25-5-6-28(33-19-25)36-11-1-2-12-36/h3-6,15-19,26,37H,1-2,7-14,20H2,(H,34,38)
• InChIKey: RKJJKVUPGSTVIO-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 93.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide?

The IUPAC name of 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide (CID 134460546) is 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide.

What is the SMILES notation for 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide?

The canonical SMILES for 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide is O=C(Nc1ccc(N2CCCC2)nc1)C1=NCCc2ccc(-c3cncc(CN4CCC(O)CC4)c3)cc21.

What is the InChIKey of 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide?

The InChIKey is RKJJKVUPGSTVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c37-26-8-13-35(14-9-26)20-21-15-24(18-31-17-21)23-4-3-22-7-10-32-29(27(22)16-23)30(38)34-25-5-6-28(33-19-25)36-11-1-2-12-36/h3-6,15-19,26,37H,1-2,7-14,20H2,(H,34,38).

What are the key properties of 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide?

7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 134460546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).