(13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one

C27H29NO3 — CID 7678692

IUPAC(13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one
SMILESCOc1cc2c(cc1OC)C1=C[C@@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)N1CC2
InChIInChI=1S/C27H29NO3/c1-27(2)15-22-26(23(29)16-27)20(17-8-6-5-7-9-17)13-21-19-14-25(31-4)24(30-3)12-18(19)10-11-28(21)22/h5-9,12-14,20H,10-11,15-16H2,1-4H3/t20-/m0/s1
InChIKeyQKPHSQLTGLTRCO-FQEVSTJZSA-N
MW415.53 g/mol
LogP5.34
Rot. Bonds3

About (13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one

(13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one (PubChem CID 7678692) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one.

Molecular Properties

Compound Name(13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one
PubChem CID7678692
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one
SMILESCOc1cc2c(cc1OC)C1=C[C@@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)N1CC2
InChIInChI=1S/C27H29NO3/c1-27(2)15-22-26(23(29)16-27)20(17-8-6-5-7-9-17)13-21-19-14-25(31-4)24(30-3)12-18(19)10-11-28(21)22/h5-9,12-14,20H,10-11,15-16H2,1-4H3/t20-/m0/s1
InChIKeyQKPHSQLTGLTRCO-FQEVSTJZSA-N
XLogP5.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one
CID 40853429
2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 62934537
2-(4-fluorophenyl)-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-one
CID 4909570
(4S)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426455
10-(2-methoxyphenyl)-9-[4-[10-(2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 53232693
2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one
CID 25194423
7,7-dimethyl-1-phenyl-4-(2,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496579
9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 3703210
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496581
(1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid
CID 139038332
2-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 15140152
4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile
CID 102032102

Frequently Asked Questions

What is the IUPAC name of (13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one?
The IUPAC name of (13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one (CID 7678692) is (13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one.
What is the SMILES notation for (13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one?
The canonical SMILES for (13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one is COc1cc2c(cc1OC)C1=C[C@@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)N1CC2.
What is the InChIKey of (13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one?
The InChIKey is QKPHSQLTGLTRCO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29NO3/c1-27(2)15-22-26(23(29)16-27)20(17-8-6-5-7-9-17)13-21-19-14-25(31-4)24(30-3)12-18(19)10-11-28(21)22/h5-9,12-14,20H,10-11,15-16H2,1-4H3/t20-/m0/s1.
What are the key properties of (13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one?
(13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one has a molecular weight of 415.53 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one is sourced from PubChem (CID 7678692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).