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

C38H45N3O6 — CID 156734261

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@H](O)CN1CC(C)(C)c2cc(C(=O)N3CCC4(CC3)CC(=C=O)C4)ccc2C1=C=O
InChIInChI=1S/C38H45N3O6/c1-36(2,3)47-35(46)41-20-28-9-7-6-8-26(28)17-31(41)33(44)21-40-24-37(4,5)30-16-27(10-11-29(30)32(40)23-43)34(45)39-14-12-38(13-15-39)18-25(19-38)22-42/h6-11,16,31,33,44H,12-15,17-21,24H2,1-5H3/t31-,33+/m0/s1
InChIKeyFQMQURYCADWNBG-CQTOTRCISA-N
MW639.79 g/mol
LogP4.95
Rot. Bonds4

About 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

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 (PubChem CID 156734261) has the molecular formula C38H45N3O6 and a molecular weight of 639.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156734261
Molecular FormulaC38H45N3O6
Molecular Weight639.79 g/mol
Exact Mass639.33
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@H](O)CN1CC(C)(C)c2cc(C(=O)N3CCC4(CC3)CC(=C=O)C4)ccc2C1=C=O
InChIInChI=1S/C38H45N3O6/c1-36(2,3)47-35(46)41-20-28-9-7-6-8-26(28)17-31(41)33(44)21-40-24-37(4,5)30-16-27(10-11-29(30)32(40)23-43)34(45)39-14-12-38(13-15-39)18-25(19-38)22-42/h6-11,16,31,33,44H,12-15,17-21,24H2,1-5H3/t31-,33+/m0/s1
InChIKeyFQMQURYCADWNBG-CQTOTRCISA-N
XLogP4.95
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.79
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile
CID 165391633
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016219
tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130429483
tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156701343
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 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@H](O)CN1CC(C)(C)c2cc(C(=O)N3CCC4(CC3)CC(=C=O)C4)ccc2C1=C=O.
What is the InChIKey of 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?
The InChIKey is FQMQURYCADWNBG-CQTOTRCISA-N. The full InChI is InChI=1S/C38H45N3O6/c1-36(2,3)47-35(46)41-20-28-9-7-6-8-26(28)17-31(41)33(44)21-40-24-37(4,5)30-16-27(10-11-29(30)32(40)23-43)34(45)39-14-12-38(13-15-39)18-25(19-38)22-42/h6-11,16,31,33,44H,12-15,17-21,24H2,1-5H3/t31-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 639.79 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156734261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).