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

C29H38ClN3O3 — CID 18936230

IUPACN,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
SMILESCCN(CC)C(=O)c1[nH]c2c(c1C)CC1CN(Cc3ccco3)CCC1(c1cccc(OC)c1)C2.Cl
InChIInChI=1S/C29H37N3O3.ClH/c1-5-32(6-2)28(33)27-20(3)25-16-22-18-31(19-24-11-8-14-35-24)13-12-29(22,17-26(25)30-27)21-9-7-10-23(15-21)34-4;/h7-11,14-15,22,30H,5-6,12-13,16-19H2,1-4H3;1H
InChIKeyKLUAJIBIXORVHP-UHFFFAOYSA-N
MW512.09 g/mol
LogP5.39
Rot. Bonds7

About 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

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 (PubChem CID 18936230) has the molecular formula C29H38ClN3O3 and a molecular weight of 512.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID18936230
Molecular FormulaC29H38ClN3O3
Molecular Weight512.09 g/mol
Exact Mass511.26
IUPAC NameN,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
SMILESCCN(CC)C(=O)c1[nH]c2c(c1C)CC1CN(Cc3ccco3)CCC1(c1cccc(OC)c1)C2.Cl
InChIInChI=1S/C29H37N3O3.ClH/c1-5-32(6-2)28(33)27-20(3)25-16-22-18-31(19-24-11-8-14-35-24)13-12-29(22,17-26(25)30-27)21-9-7-10-23(15-21)34-4;/h7-11,14-15,22,30H,5-6,12-13,16-19H2,1-4H3;1H
InChIKeyKLUAJIBIXORVHP-UHFFFAOYSA-N
XLogP5.39
TPSA61.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.09
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
6-ethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 18936223
(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
(3R,4R)-1-(furan-2-ylmethyl)-4-(3-methoxyphenyl)-3,4-dimethylpiperidine
CID 10017636
(4aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846975
1-[4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]butan-1-one
CID 19435136
1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
CID 57143507
[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
(4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846999
(4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57217591
[(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 56984012
(4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57233453

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C(=O)c1[nH]c2c(c1C)CC1CN(Cc3ccco3)CCC1(c1cccc(OC)c1)C2.Cl.
What is the InChIKey of 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?
The InChIKey is KLUAJIBIXORVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3.ClH/c1-5-32(6-2)28(33)27-20(3)25-16-22-18-31(19-24-11-8-14-35-24)13-12-29(22,17-26(25)30-27)21-9-7-10-23(15-21)34-4;/h7-11,14-15,22,30H,5-6,12-13,16-19H2,1-4H3;1H.
What are the key properties of 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?
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 has a molecular weight of 512.09 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18936230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).