N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C35H50N2O3 — CID 21045532

About N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 21045532) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 21045532
• Molecular Formula: C35H50N2O3
• Molecular Weight: 546.80 g/mol
• Exact Mass: 546.38
• IUPAC Name: N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc2c(cc1Cc1ccc(C(=O)N3CC4CCCCC4CC3C(=O)NC(C)(C)C)o1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C35H50N2O3/c1-22-17-27-28(35(7,8)16-15-34(27,5)6)19-25(22)18-26-13-14-30(40-26)32(39)37-21-24-12-10-9-11-23(24)20-29(37)31(38)36-33(2,3)4/h13-14,17,19,23-24,29H,9-12,15-16,18,20-21H2,1-8H3,(H,36,38)
• InChIKey: UQHYJRPHRLULQI-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.80
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 21045532) is N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)N3CC4CCCCC4CC3C(=O)NC(C)(C)C)o1)C(C)(C)CCC2(C)C.

What is the InChIKey of N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is UQHYJRPHRLULQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-22-17-27-28(35(7,8)16-15-34(27,5)6)19-25(22)18-26-13-14-30(40-26)32(39)37-21-24-12-10-9-11-23(24)20-29(37)31(38)36-33(2,3)4/h13-14,17,19,23-24,29H,9-12,15-16,18,20-21H2,1-8H3,(H,36,38).

What are the key properties of N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 546.80 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 21045532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).