tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H26ClNO5 — CID 51031359

IUPACtert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)OC(C)(C)C)[C@H](C=O)C2
InChIInChI=1S/C23H26ClNO5/c1-23(2,3)30-22(27)25-17(13-26)10-15-11-19(28-4)20(29-5)12-18(15)21(25)14-6-8-16(24)9-7-14/h6-9,11-13,17,21H,10H2,1-5H3/t17-,21-/m0/s1
InChIKeySYAJFAXZWXDAQK-UWJYYQICSA-N
MW431.92 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 51031359) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID51031359
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Nametert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)OC(C)(C)C)[C@H](C=O)C2
InChIInChI=1S/C23H26ClNO5/c1-23(2,3)30-22(27)25-17(13-26)10-15-11-19(28-4)20(29-5)12-18(15)21(25)14-6-8-16(24)9-7-14/h6-9,11-13,17,21H,10H2,1-5H3/t17-,21-/m0/s1
InChIKeySYAJFAXZWXDAQK-UWJYYQICSA-N
XLogP4.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 51031794
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
(1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 134841767
tert-butyl (1S,3S)-6,7-dimethoxy-1-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 51031510
tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate
CID 71145613
[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
CID 175945042
tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952382
methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
CID 155138097
tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate
CID 167523933
ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 12989882

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 51031359) is tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)OC(C)(C)C)[C@H](C=O)C2.
What is the InChIKey of tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SYAJFAXZWXDAQK-UWJYYQICSA-N. The full InChI is InChI=1S/C23H26ClNO5/c1-23(2,3)30-22(27)25-17(13-26)10-15-11-19(28-4)20(29-5)12-18(15)21(25)14-6-8-16(24)9-7-14/h6-9,11-13,17,21H,10H2,1-5H3/t17-,21-/m0/s1.
What are the key properties of tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 51031359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).