N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride

C24H36ClN3O2 — CID 70106166

IUPACN,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride
SMILESCCN(CC)C(=O)C1NC2=CC3(c4cccc(OC)c4)CCNCC3CC2C1C.Cl
InChIInChI=1S/C24H35N3O2.ClH/c1-5-27(6-2)23(28)22-16(3)20-13-18-15-25-11-10-24(18,14-21(20)26-22)17-8-7-9-19(12-17)29-4;/h7-9,12,14,16,18,20,22,25-26H,5-6,10-11,13,15H2,1-4H3;1H
InChIKeyCTNMBTHSXITYSA-UHFFFAOYSA-N
MW434.02 g/mol
LogP3.34
Rot. Bonds5

About N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride

N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride (PubChem CID 70106166) has the molecular formula C24H36ClN3O2 and a molecular weight of 434.02 g/mol. Its IUPAC name is N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride
PubChem CID70106166
Molecular FormulaC24H36ClN3O2
Molecular Weight434.02 g/mol
Exact Mass433.25
IUPAC NameN,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride
SMILESCCN(CC)C(=O)C1NC2=CC3(c4cccc(OC)c4)CCNCC3CC2C1C.Cl
InChIInChI=1S/C24H35N3O2.ClH/c1-5-27(6-2)23(28)22-16(3)20-13-18-15-25-11-10-24(18,14-21(20)26-22)17-8-7-9-19(12-17)29-4;/h7-9,12,14,16,18,20,22,25-26H,5-6,10-11,13,15H2,1-4H3;1H
InChIKeyCTNMBTHSXITYSA-UHFFFAOYSA-N
XLogP3.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.02
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride with MolForge

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Related Compounds

6-butyl-N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-2,3,3a,4,4a,5,7,8-octahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 70106584
(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene
CID 70577141
2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride
CID 156703291
2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride
CID 156703301
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837
trans-(1R,2S)-1-(3-methoxyphenyl)-2-methylcyclopentan-1-ol
CID 124509188
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]piperidine-2-carboxamide;hydrochloride
CID 119292397
(2S)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]piperidine-2-carboxamide;hydrochloride
CID 119729072
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
3-methoxy-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119533031
[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate
CID 21330525

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride?
The IUPAC name of N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride (CID 70106166) is N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride.
What is the SMILES notation for N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride?
The canonical SMILES for N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride is CCN(CC)C(=O)C1NC2=CC3(c4cccc(OC)c4)CCNCC3CC2C1C.Cl.
What is the InChIKey of N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride?
The InChIKey is CTNMBTHSXITYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2.ClH/c1-5-27(6-2)23(28)22-16(3)20-13-18-15-25-11-10-24(18,14-21(20)26-22)17-8-7-9-19(12-17)29-4;/h7-9,12,14,16,18,20,22,25-26H,5-6,10-11,13,15H2,1-4H3;1H.
What are the key properties of N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride?
N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride has a molecular weight of 434.02 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-1,2,3,3a,4,4a,5,6,7,8-decahydropyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride is sourced from PubChem (CID 70106166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).