(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine

C27H29ClN2O — CID 154133860

IUPAC(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@@H]2Cc2cc4ccc(Cl)cc4nc2C3)c1
InChIInChI=1S/C27H29ClN2O/c1-31-24-4-2-3-21(13-24)27-9-10-30(16-18-5-6-18)17-22(27)12-20-11-19-7-8-23(28)14-25(19)29-26(20)15-27/h2-4,7-8,11,13-14,18,22H,5-6,9-10,12,15-17H2,1H3/t22-,27-/m0/s1
InChIKeyBAFVHFOUCANTTQ-CUNXSJBXSA-N
MW433.00 g/mol
LogP5.67
Rot. Bonds4

About (4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine

(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine (PubChem CID 154133860) has the molecular formula C27H29ClN2O and a molecular weight of 433.00 g/mol. Its IUPAC name is (4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine.

Molecular Properties

Compound Name(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
PubChem CID154133860
Molecular FormulaC27H29ClN2O
Molecular Weight433.00 g/mol
Exact Mass432.20
IUPAC Name(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@@H]2Cc2cc4ccc(Cl)cc4nc2C3)c1
InChIInChI=1S/C27H29ClN2O/c1-31-24-4-2-3-21(13-24)27-9-10-30(16-18-5-6-18)17-22(27)12-20-11-19-7-8-23(28)14-25(19)29-26(20)15-27/h2-4,7-8,11,13-14,18,22H,5-6,9-10,12,15-17H2,1H3/t22-,27-/m0/s1
InChIKeyBAFVHFOUCANTTQ-CUNXSJBXSA-N
XLogP5.67
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
CID 154127432
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145139
(3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole
CID 22798950
(4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154139101
3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
CID 146157296
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 70336906
(4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 10837232

Frequently Asked Questions

What is the IUPAC name of (4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The IUPAC name of (4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine (CID 154133860) is (4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine.
What is the SMILES notation for (4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The canonical SMILES for (4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine is COc1cccc([C@@]23CCN(CC4CC4)C[C@@H]2Cc2cc4ccc(Cl)cc4nc2C3)c1.
What is the InChIKey of (4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The InChIKey is BAFVHFOUCANTTQ-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H29ClN2O/c1-31-24-4-2-3-21(13-24)27-9-10-30(16-18-5-6-18)17-22(27)12-20-11-19-7-8-23(28)14-25(19)29-26(20)15-27/h2-4,7-8,11,13-14,18,22H,5-6,9-10,12,15-17H2,1H3/t22-,27-/m0/s1.
What are the key properties of (4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine has a molecular weight of 433.00 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine is sourced from PubChem (CID 154133860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).