1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide

C37H52FN3O4 — CID 110147277

About 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide

1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide (PubChem CID 110147277) has the molecular formula C37H52FN3O4 and a molecular weight of 621.84 g/mol. Its IUPAC name is 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide
• PubChem CID: 110147277
• Molecular Formula: C37H52FN3O4
• Molecular Weight: 621.84 g/mol
• Exact Mass: 621.39
• IUPAC Name: 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide
• SMILES: CC(C)CCC1(C(=O)NCCN(C)C)CCN(C(=O)c2ccc3c(c2)[C@@H]2O[C@H](Cc4ccc(F)cc4)CC[C@H]2C(C)(C)O3)CC1
• InChI: InChI=1S/C37H52FN3O4/c1-25(2)15-16-37(35(43)39-19-22-40(5)6)17-20-41(21-18-37)34(42)27-9-14-32-30(24-27)33-31(36(3,4)45-32)13-12-29(44-33)23-26-7-10-28(38)11-8-26/h7-11,14,24-25,29,31,33H,12-13,15-23H2,1-6H3,(H,39,43)/t29-,31+,33-/m0/s1
• InChIKey: OITXDFGREYLLKV-VLDRXUDMSA-N
• XLogP: 6.41
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.84
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide?

The IUPAC name of 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide (CID 110147277) is 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide is CC(C)CCC1(C(=O)NCCN(C)C)CCN(C(=O)c2ccc3c(c2)[C@@H]2O[C@H](Cc4ccc(F)cc4)CC[C@H]2C(C)(C)O3)CC1.

What is the InChIKey of 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide?

The InChIKey is OITXDFGREYLLKV-VLDRXUDMSA-N. The full InChI is InChI=1S/C37H52FN3O4/c1-25(2)15-16-37(35(43)39-19-22-40(5)6)17-20-41(21-18-37)34(42)27-9-14-32-30(24-27)33-31(36(3,4)45-32)13-12-29(44-33)23-26-7-10-28(38)11-8-26/h7-11,14,24-25,29,31,33H,12-13,15-23H2,1-6H3,(H,39,43)/t29-,31+,33-/m0/s1.

What are the key properties of 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide?

1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide has a molecular weight of 621.84 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide is sourced from PubChem (CID 110147277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).