(4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol

C24H26N2O2 — CID 154125888

IUPAC(4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
SMILESCc1cccc2cc3c(nc12)C[C@]1(c2cccc(O)c2)CCN(C)C[C@@]1(O)C3
InChIInChI=1S/C24H26N2O2/c1-16-5-3-6-17-11-18-13-24(28)15-26(2)10-9-23(24,14-21(18)25-22(16)17)19-7-4-8-20(27)12-19/h3-8,11-12,27-28H,9-10,13-15H2,1-2H3/t23-,24-/m0/s1
InChIKeyDIDRIZUGSYBKLU-ZEQRLZLVSA-N
MW374.48 g/mol
LogP3.35
Rot. Bonds1

About (4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol

(4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol (PubChem CID 154125888) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is (4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol.

Molecular Properties

Compound Name(4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
PubChem CID154125888
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name(4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
SMILESCc1cccc2cc3c(nc12)C[C@]1(c2cccc(O)c2)CCN(C)C[C@@]1(O)C3
InChIInChI=1S/C24H26N2O2/c1-16-5-3-6-17-11-18-13-24(28)15-26(2)10-9-23(24,14-21(18)25-22(16)17)19-7-4-8-20(27)12-19/h3-8,11-12,27-28H,9-10,13-15H2,1-2H3/t23-,24-/m0/s1
InChIKeyDIDRIZUGSYBKLU-ZEQRLZLVSA-N
XLogP3.35
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,12aR)-4a-(3-hydroxyphenyl)-7-methoxy-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154126524
(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154196727
(4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154180894
(4aS,12aR)-7-chloro-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154133275
(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154139261
8-fluoro-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435156
(4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692968
(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145139
(1R,14S,15S)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-6,14,20-triol;hydrochloride
CID 71503289
(4aS,11aR)-4a-(3-hydroxyphenyl)-2-methyl-9-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693121
3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
CID 146157296
3-[(3S)-1,3-dimethylazepan-3-yl]phenol
CID 143979159

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The IUPAC name of (4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol (CID 154125888) is (4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol.
What is the SMILES notation for (4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The canonical SMILES for (4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol is Cc1cccc2cc3c(nc12)C[C@]1(c2cccc(O)c2)CCN(C)C[C@@]1(O)C3.
What is the InChIKey of (4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The InChIKey is DIDRIZUGSYBKLU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-16-5-3-6-17-11-18-13-24(28)15-26(2)10-9-23(24,14-21(18)25-22(16)17)19-7-4-8-20(27)12-19/h3-8,11-12,27-28H,9-10,13-15H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of (4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
(4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol has a molecular weight of 374.48 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol is sourced from PubChem (CID 154125888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).