(3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide

C22H29N5O2 — CID 95115704

About (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide

(3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide (PubChem CID 95115704) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
• PubChem CID: 95115704
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
• SMILES: Cn1ncc(N2CCC[C@H](C(=O)NCCN3CCc4ccccc4C3)C2)cc1=O
• InChI: InChI=1S/C22H29N5O2/c1-25-21(28)13-20(14-24-25)27-10-4-7-19(16-27)22(29)23-9-12-26-11-8-17-5-2-3-6-18(17)15-26/h2-3,5-6,13-14,19H,4,7-12,15-16H2,1H3,(H,23,29)/t19-/m0/s1
• InChIKey: BFNNVQPABLUNNB-IBGZPJMESA-N
• XLogP: 1.17
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide (CID 95115704) is (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide is Cn1ncc(N2CCC[C@H](C(=O)NCCN3CCc4ccccc4C3)C2)cc1=O.

What is the InChIKey of (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?

The InChIKey is BFNNVQPABLUNNB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N5O2/c1-25-21(28)13-20(14-24-25)27-10-4-7-19(16-27)22(29)23-9-12-26-11-8-17-5-2-3-6-18(17)15-26/h2-3,5-6,13-14,19H,4,7-12,15-16H2,1H3,(H,23,29)/t19-/m0/s1.

What are the key properties of (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?

(3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95115704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).