(4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol

C27H29BrN2O2 — CID 154139101

IUPAC(4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)Cc2cc4cc(Br)ccc4nc2C3)c1
InChIInChI=1S/C27H29BrN2O2/c1-32-23-4-2-3-21(13-23)26-9-10-30(16-18-5-6-18)17-27(26,31)14-20-11-19-12-22(28)7-8-24(19)29-25(20)15-26/h2-4,7-8,11-13,18,31H,5-6,9-10,14-17H2,1H3/t26-,27-/m0/s1
InChIKeyGTRNGADDPMPJIQ-SVBPBHIXSA-N
MW493.45 g/mol
LogP4.89
Rot. Bonds4

About (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol

(4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol (PubChem CID 154139101) has the molecular formula C27H29BrN2O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol.

Molecular Properties

Compound Name(4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
PubChem CID154139101
Molecular FormulaC27H29BrN2O2
Molecular Weight493.45 g/mol
Exact Mass492.14
IUPAC Name(4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)Cc2cc4cc(Br)ccc4nc2C3)c1
InChIInChI=1S/C27H29BrN2O2/c1-32-23-4-2-3-21(13-23)26-9-10-30(16-18-5-6-18)17-27(26,31)14-20-11-19-12-22(28)7-8-24(19)29-25(20)15-26/h2-4,7-8,11-13,18,31H,5-6,9-10,14-17H2,1H3/t26-,27-/m0/s1
InChIKeyGTRNGADDPMPJIQ-SVBPBHIXSA-N
XLogP4.89
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol with MolForge

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Related Compounds

(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154139261
(4aS,12aR)-7-chloro-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154133275
2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435582
(4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154180894
(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154133860
(4aS,12aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,12-hexahydropyrido[3,4-b]acridin-12a-ol
CID 154131456
(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154196727
(4aR,12aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154125340
(4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145768
8a-hydroxy-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-3,4,5,8-tetrahydro-1H-isoquinoline-6,7-dione
CID 19435415
(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 70338052
(4aR,8aS)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 67693012

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The IUPAC name of (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol (CID 154139101) is (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol.
What is the SMILES notation for (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The canonical SMILES for (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol is COc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)Cc2cc4cc(Br)ccc4nc2C3)c1.
What is the InChIKey of (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The InChIKey is GTRNGADDPMPJIQ-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H29BrN2O2/c1-32-23-4-2-3-21(13-23)26-9-10-30(16-18-5-6-18)17-27(26,31)14-20-11-19-12-22(28)7-8-24(19)29-25(20)15-26/h2-4,7-8,11-13,18,31H,5-6,9-10,14-17H2,1H3/t26-,27-/m0/s1.
What are the key properties of (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
(4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol has a molecular weight of 493.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol is sourced from PubChem (CID 154139101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).