4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one

C26H32FN5O3 — CID 156502949

About 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one

4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one (PubChem CID 156502949) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one
• PubChem CID: 156502949
• Molecular Formula: C26H32FN5O3
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.25
• IUPAC Name: 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one
• SMILES: CN1CCC(Nc2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)c(F)cn2)CC1=O
• InChI: InChI=1S/C26H32FN5O3/c1-30-9-7-19(12-25(30)34)29-24-13-20(21(27)14-28-24)26(35)32-11-8-22(23(33)16-32)31-10-6-17-4-2-3-5-18(17)15-31/h2-5,13-14,19,22-23,33H,6-12,15-16H2,1H3,(H,28,29)/t19?,22-,23-/m0/s1
• InChIKey: TVIXHBWXQGYCGV-MXQSGTKOSA-N
• XLogP: 1.89
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one?

The IUPAC name of 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one (CID 156502949) is 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one.

What is the SMILES notation for 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one?

The canonical SMILES for 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one is CN1CCC(Nc2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)c(F)cn2)CC1=O.

What is the InChIKey of 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one?

The InChIKey is TVIXHBWXQGYCGV-MXQSGTKOSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-30-9-7-19(12-25(30)34)29-24-13-20(21(27)14-28-24)26(35)32-11-8-22(23(33)16-32)31-10-6-17-4-2-3-5-18(17)15-31/h2-5,13-14,19,22-23,33H,6-12,15-16H2,1H3,(H,28,29)/t19?,22-,23-/m0/s1.

What are the key properties of 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one?

4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one has a molecular weight of 481.57 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 156502949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).