[8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride

C24H32ClN3O2 — CID 18936203

IUPAC[8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCc1c(C(=O)N2CCCC2)[nH]c2c1CC1CN(C)CCC1(c1cccc(O)c1)C2.Cl
InChIInChI=1S/C24H31N3O2.ClH/c1-16-20-13-18-15-26(2)11-8-24(18,17-6-5-7-19(28)12-17)14-21(20)25-22(16)23(29)27-9-3-4-10-27;/h5-7,12,18,25,28H,3-4,8-11,13-15H2,1-2H3;1H
InChIKeyQTYJSWJKUUEDRV-UHFFFAOYSA-N
MW429.99 g/mol
LogP3.67
Rot. Bonds2

About [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride

[8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride (PubChem CID 18936203) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
PubChem CID18936203
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name[8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCc1c(C(=O)N2CCCC2)[nH]c2c1CC1CN(C)CCC1(c1cccc(O)c1)C2.Cl
InChIInChI=1S/C24H31N3O2.ClH/c1-16-20-13-18-15-26(2)11-8-24(18,17-6-5-7-19(28)12-17)14-21(20)25-22(16)23(29)27-9-3-4-10-27;/h5-7,12,18,25,28H,3-4,8-11,13-15H2,1-2H3;1H
InChIKeyQTYJSWJKUUEDRV-UHFFFAOYSA-N
XLogP3.67
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride with MolForge

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Related Compounds

(4aR,8aS)-N,N-diethyl-8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 11795010
6-ethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 18936223
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
(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
N,N-diethyl-6-(furan-2-ylmethyl)-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride
CID 18936230
(4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 54225995
3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
CID 146157296
3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
CID 161284535
3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
CID 57274064
(4aS)-4a-(3-methoxyphenyl)-2-methyl-8-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57045310
6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide
CID 70107779
[(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 57068387

Frequently Asked Questions

What is the IUPAC name of [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The IUPAC name of [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride (CID 18936203) is [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The canonical SMILES for [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride is Cc1c(C(=O)N2CCCC2)[nH]c2c1CC1CN(C)CCC1(c1cccc(O)c1)C2.Cl.
What is the InChIKey of [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The InChIKey is QTYJSWJKUUEDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2.ClH/c1-16-20-13-18-15-26(2)11-8-24(18,17-6-5-7-19(28)12-17)14-21(20)25-22(16)23(29)27-9-3-4-10-27;/h5-7,12,18,25,28H,3-4,8-11,13-15H2,1-2H3;1H.
What are the key properties of [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
[8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride has a molecular weight of 429.99 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 18936203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).