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

C28H43N3O2 — CID 70106584

IUPAC6-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
SMILESCCCCN1CCC2(c3cccc(OC)c3)C=C3NC(C(=O)N(CC)CC)C(C)C3CC2C1
InChIInChI=1S/C28H43N3O2/c1-6-9-14-30-15-13-28(21-11-10-12-23(16-21)33-5)18-25-24(17-22(28)19-30)20(4)26(29-25)27(32)31(7-2)8-3/h10-12,16,18,20,22,24,26,29H,6-9,13-15,17,19H2,1-5H3
InChIKeyHPGCYMLEYWZOJI-UHFFFAOYSA-N
MW453.67 g/mol
LogP4.44
Rot. Bonds8

About 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

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 (PubChem CID 70106584) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID70106584
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name6-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
SMILESCCCCN1CCC2(c3cccc(OC)c3)C=C3NC(C(=O)N(CC)CC)C(C)C3CC2C1
InChIInChI=1S/C28H43N3O2/c1-6-9-14-30-15-13-28(21-11-10-12-23(16-21)33-5)18-25-24(17-22(28)19-30)20(4)26(29-25)27(32)31(7-2)8-3/h10-12,16,18,20,22,24,26,29H,6-9,13-15,17,19H2,1-5H3
InChIKeyHPGCYMLEYWZOJI-UHFFFAOYSA-N
XLogP4.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 10827156
(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
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine
CID 173255560
(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754625
1-(4-fluorophenyl)-4-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 67760392
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
1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287184
[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate
CID 21017816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1CCC2(c3cccc(OC)c3)C=C3NC(C(=O)N(CC)CC)C(C)C3CC2C1.
What is the InChIKey of 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?
The InChIKey is HPGCYMLEYWZOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-6-9-14-30-15-13-28(21-11-10-12-23(16-21)33-5)18-25-24(17-22(28)19-30)20(4)26(29-25)27(32)31(7-2)8-3/h10-12,16,18,20,22,24,26,29H,6-9,13-15,17,19H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 453.67 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70106584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).