2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one

C37H38N2O7 — CID 174758183

IUPAC2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESCOc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(=O)C(N)Cc3ccc(O)cc3)c3cc(OC)c(OC)cc3c2c1
InChIInChI=1S/C37H38N2O7/c1-42-25-11-8-22-15-30(29-20-35(46-5)34(45-4)19-28(29)26(22)17-25)36-27-18-33(44-3)32(43-2)16-23(27)12-13-39(36)37(41)31(38)14-21-6-9-24(40)10-7-21/h6-11,15-20,31,36,40H,12-14,38H2,1-5H3
InChIKeyPPJPFMFFBYSAND-UHFFFAOYSA-N
MW622.72 g/mol
LogP5.79
Rot. Bonds9

About 2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one

2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 174758183) has the molecular formula C37H38N2O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is 2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID174758183
Molecular FormulaC37H38N2O7
Molecular Weight622.72 g/mol
Exact Mass622.27
IUPAC Name2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESCOc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(=O)C(N)Cc3ccc(O)cc3)c3cc(OC)c(OC)cc3c2c1
InChIInChI=1S/C37H38N2O7/c1-42-25-11-8-22-15-30(29-20-35(46-5)34(45-4)19-28(29)26(22)17-25)36-27-18-33(44-3)32(43-2)16-23(27)12-13-39(36)37(41)31(38)14-21-6-9-24(40)10-7-21/h6-11,15-20,31,36,40H,12-14,38H2,1-5H3
InChIKeyPPJPFMFFBYSAND-UHFFFAOYSA-N
XLogP5.79
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
CID 174758134
tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118183362
1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 118183372
1-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240393
1-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240392
3-(6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)-7-methoxy-1H-quinolin-2-one
CID 43817036
(2S)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92762148
1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
CID 92761747
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 120984783
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 46095278
(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92762353

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one (CID 174758183) is 2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one is COc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(=O)C(N)Cc3ccc(O)cc3)c3cc(OC)c(OC)cc3c2c1.
What is the InChIKey of 2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is PPJPFMFFBYSAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O7/c1-42-25-11-8-22-15-30(29-20-35(46-5)34(45-4)19-28(29)26(22)17-25)36-27-18-33(44-3)32(43-2)16-23(27)12-13-39(36)37(41)31(38)14-21-6-9-24(40)10-7-21/h6-11,15-20,31,36,40H,12-14,38H2,1-5H3.
What are the key properties of 2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one?
2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 622.72 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 174758183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).