(6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene

C30H42N2O — CID 143379924

IUPAC(6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene
SMILESC#C/C(C)=C/C=C(\C)[C@H]1CN2CCC[C@H]2c2cc(OCCCN3CCCCC3)ccc21.C=C
InChIInChI=1S/C28H38N2O.C2H4/c1-4-22(2)11-12-23(3)27-21-30-18-8-10-28(30)26-20-24(13-14-25(26)27)31-19-9-17-29-15-6-5-7-16-29;1-2/h1,11-14,20,27-28H,5-10,15-19,21H2,2-3H3;1-2H2/b22-11+,23-12+;/t27-,28+;/m1./s1
InChIKeyDAROFXFRUHYKND-UEPPJEGDSA-N
MW446.68 g/mol
LogP6.50
Rot. Bonds7

About (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene

(6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene (PubChem CID 143379924) has the molecular formula C30H42N2O and a molecular weight of 446.68 g/mol. Its IUPAC name is (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene.

Molecular Properties

Compound Name(6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene
PubChem CID143379924
Molecular FormulaC30H42N2O
Molecular Weight446.68 g/mol
Exact Mass446.33
IUPAC Name(6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene
SMILESC#C/C(C)=C/C=C(\C)[C@H]1CN2CCC[C@H]2c2cc(OCCCN3CCCCC3)ccc21.C=C
InChIInChI=1S/C28H38N2O.C2H4/c1-4-22(2)11-12-23(3)27-21-30-18-8-10-28(30)26-20-24(13-14-25(26)27)31-19-9-17-29-15-6-5-7-16-29;1-2/h1,11-14,20,27-28H,5-10,15-19,21H2,2-3H3;1-2H2/b22-11+,23-12+;/t27-,28+;/m1./s1
InChIKeyDAROFXFRUHYKND-UEPPJEGDSA-N
XLogP6.50
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene?
The IUPAC name of (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene (CID 143379924) is (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene.
What is the SMILES notation for (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene?
The canonical SMILES for (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene is C#C/C(C)=C/C=C(\C)[C@H]1CN2CCC[C@H]2c2cc(OCCCN3CCCCC3)ccc21.C=C.
What is the InChIKey of (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene?
The InChIKey is DAROFXFRUHYKND-UEPPJEGDSA-N. The full InChI is InChI=1S/C28H38N2O.C2H4/c1-4-22(2)11-12-23(3)27-21-30-18-8-10-28(30)26-20-24(13-14-25(26)27)31-19-9-17-29-15-6-5-7-16-29;1-2/h1,11-14,20,27-28H,5-10,15-19,21H2,2-3H3;1-2H2/b22-11+,23-12+;/t27-,28+;/m1./s1.
What are the key properties of (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene?
(6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene has a molecular weight of 446.68 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene is sourced from PubChem (CID 143379924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).