(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol

C26H27BrN2O2 — CID 154139261

IUPAC(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
SMILESOc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)Cc2cc4c(Br)cccc4nc2C3)c1
InChIInChI=1S/C26H27BrN2O2/c27-22-5-2-6-23-21(22)11-18-13-26(31)16-29(15-17-7-8-17)10-9-25(26,14-24(18)28-23)19-3-1-4-20(30)12-19/h1-6,11-12,17,30-31H,7-10,13-16H2/t25-,26-/m0/s1
InChIKeyFKTDHRIDZVFHJX-UIOOFZCWSA-N
MW479.42 g/mol
LogP4.59
Rot. Bonds3

About (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol

(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol (PubChem CID 154139261) has the molecular formula C26H27BrN2O2 and a molecular weight of 479.42 g/mol. Its IUPAC name is (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol.

Molecular Properties

Compound Name(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
PubChem CID154139261
Molecular FormulaC26H27BrN2O2
Molecular Weight479.42 g/mol
Exact Mass478.13
IUPAC Name(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
SMILESOc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)Cc2cc4c(Br)cccc4nc2C3)c1
InChIInChI=1S/C26H27BrN2O2/c27-22-5-2-6-23-21(22)11-18-13-26(31)16-29(15-17-7-8-17)10-9-25(26,14-24(18)28-23)19-3-1-4-20(30)12-19/h1-6,11-12,17,30-31H,7-10,13-16H2/t25-,26-/m0/s1
InChIKeyFKTDHRIDZVFHJX-UIOOFZCWSA-N
XLogP4.59
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol with MolForge

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Related Compounds

(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)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154139101
(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 70338052
(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
CID 70339229
(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154196727
3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
CID 154135762
(4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693207
(4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154125888
(1R,14S,15S)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol
CID 127032209
(4aS,12aR)-4a-(3-hydroxyphenyl)-7-methoxy-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154126524
(1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol
CID 52943376
3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
CID 154127432

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The IUPAC name of (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol (CID 154139261) is (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol.
What is the SMILES notation for (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The canonical SMILES for (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol is Oc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)Cc2cc4c(Br)cccc4nc2C3)c1.
What is the InChIKey of (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The InChIKey is FKTDHRIDZVFHJX-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H27BrN2O2/c27-22-5-2-6-23-21(22)11-18-13-26(31)16-29(15-17-7-8-17)10-9-25(26,14-24(18)28-23)19-3-1-4-20(30)12-19/h1-6,11-12,17,30-31H,7-10,13-16H2/t25-,26-/m0/s1.
What are the key properties of (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol has a molecular weight of 479.42 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol is sourced from PubChem (CID 154139261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).