(4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride

C28H42ClN3O2 — CID 67754437

IUPAC(4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride
SMILESCCCN(CCC)C(=O)n1cc(C)c2c1C[C@@]1(c3cccc(OC)c3)CCN(CC)C[C@@H]1C2.Cl
InChIInChI=1S/C28H41N3O2.ClH/c1-6-13-30(14-7-2)27(32)31-19-21(4)25-17-23-20-29(8-3)15-12-28(23,18-26(25)31)22-10-9-11-24(16-22)33-5;/h9-11,16,19,23H,6-8,12-15,17-18,20H2,1-5H3;1H/t23-,28+;/m0./s1
InChIKeyGITDCGFFDLXQMN-QEWYMDETSA-N
MW488.12 g/mol
LogP5.70
Rot. Bonds7

About (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride

(4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride (PubChem CID 67754437) has the molecular formula C28H42ClN3O2 and a molecular weight of 488.12 g/mol. Its IUPAC name is (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride
PubChem CID67754437
Molecular FormulaC28H42ClN3O2
Molecular Weight488.12 g/mol
Exact Mass487.30
IUPAC Name(4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride
SMILESCCCN(CCC)C(=O)n1cc(C)c2c1C[C@@]1(c3cccc(OC)c3)CCN(CC)C[C@@H]1C2.Cl
InChIInChI=1S/C28H41N3O2.ClH/c1-6-13-30(14-7-2)27(32)31-19-21(4)25-17-23-20-29(8-3)15-12-28(23,18-26(25)31)22-10-9-11-24(16-22)33-5;/h9-11,16,19,23H,6-8,12-15,17-18,20H2,1-5H3;1H/t23-,28+;/m0./s1
InChIKeyGITDCGFFDLXQMN-QEWYMDETSA-N
XLogP5.70
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.12
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride?
The IUPAC name of (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride (CID 67754437) is (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride.
What is the SMILES notation for (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride?
The canonical SMILES for (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride is CCCN(CCC)C(=O)n1cc(C)c2c1C[C@@]1(c3cccc(OC)c3)CCN(CC)C[C@@H]1C2.Cl.
What is the InChIKey of (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride?
The InChIKey is GITDCGFFDLXQMN-QEWYMDETSA-N. The full InChI is InChI=1S/C28H41N3O2.ClH/c1-6-13-30(14-7-2)27(32)31-19-21(4)25-17-23-20-29(8-3)15-12-28(23,18-26(25)31)22-10-9-11-24(16-22)33-5;/h9-11,16,19,23H,6-8,12-15,17-18,20H2,1-5H3;1H/t23-,28+;/m0./s1.
What are the key properties of (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride?
(4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride has a molecular weight of 488.12 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide;hydrochloride is sourced from PubChem (CID 67754437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).