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

C28H41N3O2 — CID 86752327

IUPAC(4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide
SMILESCCCN(CCC)C(=O)n1cc(C)c2c1C[C@]1(c3cccc(OC)c3)CCN(CC)C[C@H]1C2
InChIInChI=1S/C28H41N3O2/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/t23-,28+/m1/s1
InChIKeyTYAJRTQSCKNTTJ-LXFBAYGMSA-N
MW451.66 g/mol
LogP5.27
Rot. Bonds7

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

(4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide (PubChem CID 86752327) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide
PubChem CID86752327
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name(4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide
SMILESCCCN(CCC)C(=O)n1cc(C)c2c1C[C@]1(c3cccc(OC)c3)CCN(CC)C[C@H]1C2
InChIInChI=1S/C28H41N3O2/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/t23-,28+/m1/s1
InChIKeyTYAJRTQSCKNTTJ-LXFBAYGMSA-N
XLogP5.27
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide?
The IUPAC name of (4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide (CID 86752327) is (4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide.
What is the SMILES notation for (4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide?
The canonical SMILES for (4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide is CCCN(CCC)C(=O)n1cc(C)c2c1C[C@]1(c3cccc(OC)c3)CCN(CC)C[C@H]1C2.
What is the InChIKey of (4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide?
The InChIKey is TYAJRTQSCKNTTJ-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H41N3O2/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/t23-,28+/m1/s1.
What are the key properties of (4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide?
(4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide has a molecular weight of 451.66 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-ethyl-8a-(3-methoxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide is sourced from PubChem (CID 86752327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).