tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C39H57N3O5 — CID 126573952

About tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 126573952) has the molecular formula C39H57N3O5 and a molecular weight of 647.90 g/mol. Its IUPAC name is tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 126573952
• Molecular Formula: C39H57N3O5
• Molecular Weight: 647.90 g/mol
• Exact Mass: 647.43
• IUPAC Name: tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC3(CCCC3)CC2)c1-c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C39H57N3O5/c1-25(2)45-35(43)34(46-37(5,6)7)32-27(4)40-26(3)31(33(32)41-21-18-39(19-22-41)16-11-12-17-39)29-13-14-30-24-42(20-15-28(30)23-29)36(44)47-38(8,9)10/h13-14,23,25,34H,11-12,15-22,24H2,1-10H3
• InChIKey: HVFFIFSRMXSDMC-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.90
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 126573952) is tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC3(CCCC3)CC2)c1-c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is HVFFIFSRMXSDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N3O5/c1-25(2)45-35(43)34(46-37(5,6)7)32-27(4)40-26(3)31(33(32)41-21-18-39(19-22-41)16-11-12-17-39)29-13-14-30-24-42(20-15-28(30)23-29)36(44)47-38(8,9)10/h13-14,23,25,34H,11-12,15-22,24H2,1-10H3.

What are the key properties of tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 647.90 g/mol, XLogP of 8.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 126573952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).