(2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide

C27H34FN3O3 — CID 172536860

About (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide

(2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide (PubChem CID 172536860) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide
• PubChem CID: 172536860
• Molecular Formula: C27H34FN3O3
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.26
• IUPAC Name: (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide
• SMILES: Cc1cc2cnc(NC(=O)[C@H]3C[C@]34CCOC4)cc2cc1C1CCN([C@]2(C)COC[C@@H]2F)CC1
• InChI: InChI=1S/C27H34FN3O3/c1-17-9-20-13-29-24(30-25(32)22-12-27(22)5-8-33-16-27)11-19(20)10-21(17)18-3-6-31(7-4-18)26(2)15-34-14-23(26)28/h9-11,13,18,22-23H,3-8,12,14-16H2,1-2H3,(H,29,30,32)/t22-,23+,26-,27+/m1/s1
• InChIKey: UDSWPIAKWFZFPQ-GJHDXROTSA-N
• XLogP: 4.21
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide?

The IUPAC name of (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide (CID 172536860) is (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide is Cc1cc2cnc(NC(=O)[C@H]3C[C@]34CCOC4)cc2cc1C1CCN([C@]2(C)COC[C@@H]2F)CC1.

What is the InChIKey of (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide?

The InChIKey is UDSWPIAKWFZFPQ-GJHDXROTSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-17-9-20-13-29-24(30-25(32)22-12-27(22)5-8-33-16-27)11-19(20)10-21(17)18-3-6-31(7-4-18)26(2)15-34-14-23(26)28/h9-11,13,18,22-23H,3-8,12,14-16H2,1-2H3,(H,29,30,32)/t22-,23+,26-,27+/m1/s1.

What are the key properties of (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide?

(2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 172536860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).