4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline

C23H31N3O2 — CID 102399331

IUPAC4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline
SMILESCOc1cc2c(cc1OC)[C@H]1[C@@H](C)CN[C@H](c3ccc(N(C)C)cc3)N1CC2
InChIInChI=1S/C23H31N3O2/c1-15-14-24-23(16-6-8-18(9-7-16)25(2)3)26-11-10-17-12-20(27-4)21(28-5)13-19(17)22(15)26/h6-9,12-13,15,22-24H,10-11,14H2,1-5H3/t15-,22+,23-/m0/s1
InChIKeyDXNUWWFWHMXKOZ-BJQRDSPESA-N
MW381.52 g/mol
LogP3.61
Rot. Bonds4

About 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline

4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline (PubChem CID 102399331) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline
PubChem CID102399331
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline
SMILESCOc1cc2c(cc1OC)[C@H]1[C@@H](C)CN[C@H](c3ccc(N(C)C)cc3)N1CC2
InChIInChI=1S/C23H31N3O2/c1-15-14-24-23(16-6-8-18(9-7-16)25(2)3)26-11-10-17-12-20(27-4)21(28-5)13-19(17)22(15)26/h6-9,12-13,15,22-24H,10-11,14H2,1-5H3/t15-,22+,23-/m0/s1
InChIKeyDXNUWWFWHMXKOZ-BJQRDSPESA-N
XLogP3.61
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline with MolForge

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Related Compounds

4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline
CID 162403120
(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline
CID 10991879
4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline
CID 129364828
4-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-N,N-dimethylaniline
CID 11551393
4-[(1S)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N,N-dimethylaniline
CID 728889
(1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide
CID 10709136
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3998225
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline (CID 102399331) is 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline is COc1cc2c(cc1OC)[C@H]1[C@@H](C)CN[C@H](c3ccc(N(C)C)cc3)N1CC2.
What is the InChIKey of 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline?
The InChIKey is DXNUWWFWHMXKOZ-BJQRDSPESA-N. The full InChI is InChI=1S/C23H31N3O2/c1-15-14-24-23(16-6-8-18(9-7-16)25(2)3)26-11-10-17-12-20(27-4)21(28-5)13-19(17)22(15)26/h6-9,12-13,15,22-24H,10-11,14H2,1-5H3/t15-,22+,23-/m0/s1.
What are the key properties of 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline?
4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline has a molecular weight of 381.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 102399331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).