tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H46N4O5 — CID 156734265

IUPACtert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@H](O)CN1CC(C)(C)c2cc(C(=O)N3CCC4(CC3)CC(C#N)C4)ccc2C1=O
InChIInChI=1S/C37H46N4O5/c1-35(2,3)46-34(45)41-21-27-9-7-6-8-25(27)17-30(41)31(42)22-40-23-36(4,5)29-16-26(10-11-28(29)33(40)44)32(43)39-14-12-37(13-15-39)18-24(19-37)20-38/h6-11,16,24,30-31,42H,12-15,17-19,21-23H2,1-5H3/t30-,31+/m0/s1
InChIKeyIQNVONTXAHFSRT-IOWSJCHKSA-N
MW626.80 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156734265) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID156734265
Molecular FormulaC37H46N4O5
Molecular Weight626.80 g/mol
Exact Mass626.35
IUPAC Nametert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@H](O)CN1CC(C)(C)c2cc(C(=O)N3CCC4(CC3)CC(C#N)C4)ccc2C1=O
InChIInChI=1S/C37H46N4O5/c1-35(2,3)46-34(45)41-21-27-9-7-6-8-25(27)17-30(41)31(42)22-40-23-36(4,5)29-16-26(10-11-28(29)33(40)44)32(43)39-14-12-37(13-15-39)18-24(19-37)20-38/h6-11,16,24,30-31,42H,12-15,17-19,21-23H2,1-5H3/t30-,31+/m0/s1
InChIKeyIQNVONTXAHFSRT-IOWSJCHKSA-N
XLogP5.30
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(1R)-2-[4,4-dimethyl-1-(oxomethylidene)-6-[2-(oxomethylidene)-7-azaspiro[3.5]nonane-7-carbonyl]-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156734261
1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid
CID 156734254
tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155269492
tert-butyl (3S)-3-[(1R)-2-[1-ethyl-8-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-5-oxo-2,3-dihydro-1,4-benzodiazepin-4-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166927243
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
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
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016226
3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid
CID 130406729
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
tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362507
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016219

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156734265) is tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@H](O)CN1CC(C)(C)c2cc(C(=O)N3CCC4(CC3)CC(C#N)C4)ccc2C1=O.
What is the InChIKey of tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IQNVONTXAHFSRT-IOWSJCHKSA-N. The full InChI is InChI=1S/C37H46N4O5/c1-35(2,3)46-34(45)41-21-27-9-7-6-8-25(27)17-30(41)31(42)22-40-23-36(4,5)29-16-26(10-11-28(29)33(40)44)32(43)39-14-12-37(13-15-39)18-24(19-37)20-38/h6-11,16,24,30-31,42H,12-15,17-19,21-23H2,1-5H3/t30-,31+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 626.80 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156734265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).