6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one

C30H35N3O4 — CID 155276719

IUPAC6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
SMILESCC1(C)CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4=CC[C@H]3C[C@@H](O)C4)cc21
InChIInChI=1S/C30H35N3O4/c1-30(2)17-32(16-27(35)26-12-18-5-3-4-6-20(18)15-31-26)29(37)24-10-7-19(11-25(24)30)28(36)33-21-8-9-22(33)14-23(34)13-21/h3-8,10-11,22-23,26-27,31,34-35H,9,12-17H2,1-2H3/t22-,23-,26-,27-/m0/s1
InChIKeyLPIVKKPTBRHZQH-ZCUSHOGSSA-N
MW501.63 g/mol
LogP2.75
Rot. Bonds4

About 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one

6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one (PubChem CID 155276719) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
PubChem CID155276719
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
SMILESCC1(C)CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4=CC[C@H]3C[C@@H](O)C4)cc21
InChIInChI=1S/C30H35N3O4/c1-30(2)17-32(16-27(35)26-12-18-5-3-4-6-20(18)15-31-26)29(37)24-10-7-19(11-25(24)30)28(36)33-21-8-9-22(33)14-23(34)13-21/h3-8,10-11,22-23,26-27,31,34-35H,9,12-17H2,1-2H3/t22-,23-,26-,27-/m0/s1
InChIKeyLPIVKKPTBRHZQH-ZCUSHOGSSA-N
XLogP2.75
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one;2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 158875604
6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 155269484
2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 142589677
8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927187
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927200
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927543
(3S)-3-[1-hydroxy-2-[6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 155269423
6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane
CID 160667355
(4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 155636486
(4S)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155298890
1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 169016222
1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(2-methoxy-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927436

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
The IUPAC name of 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one (CID 155276719) is 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one.
What is the SMILES notation for 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
The canonical SMILES for 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one is CC1(C)CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4=CC[C@H]3C[C@@H](O)C4)cc21.
What is the InChIKey of 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
The InChIKey is LPIVKKPTBRHZQH-ZCUSHOGSSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-30(2)17-32(16-27(35)26-12-18-5-3-4-6-20(18)15-31-26)29(37)24-10-7-19(11-25(24)30)28(36)33-21-8-9-22(33)14-23(34)13-21/h3-8,10-11,22-23,26-27,31,34-35H,9,12-17H2,1-2H3/t22-,23-,26-,27-/m0/s1.
What are the key properties of 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one has a molecular weight of 501.63 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-1(7)-ene-8-carbonyl]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one is sourced from PubChem (CID 155276719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).