8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline

C27H34N2 — CID 87428651

About 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline

8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline (PubChem CID 87428651) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline.

Molecular Properties

• Compound Name: 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline
• PubChem CID: 87428651
• Molecular Formula: C27H34N2
• Molecular Weight: 386.58 g/mol
• Exact Mass: 386.27
• IUPAC Name: 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline
• SMILES: C=CC(=C)[C@](C)(CC)C1=C(CC)C(=C)N2CC3(C)CC4=CC=CCC4N=C3C2=C1
• InChI: InChI=1S/C27H34N2/c1-8-18(4)27(7,10-3)22-15-24-25-26(6,17-29(24)19(5)21(22)9-2)16-20-13-11-12-14-23(20)28-25/h8,11-13,15,23H,1,4-5,9-10,14,16-17H2,2-3,6-7H3/t23?,26?,27-/m0/s1
• InChIKey: RAXBZZWEFLNFSD-YTZIBCIGSA-N
• XLogP: 6.68
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.58
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline?

The IUPAC name of 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline (CID 87428651) is 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline.

What is the SMILES notation for 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline?

The canonical SMILES for 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline is C=CC(=C)[C@](C)(CC)C1=C(CC)C(=C)N2CC3(C)CC4=CC=CCC4N=C3C2=C1.

What is the InChIKey of 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline?

The InChIKey is RAXBZZWEFLNFSD-YTZIBCIGSA-N. The full InChI is InChI=1S/C27H34N2/c1-8-18(4)27(7,10-3)22-15-24-25-26(6,17-29(24)19(5)21(22)9-2)16-20-13-11-12-14-23(20)28-25/h8,11-13,15,23H,1,4-5,9-10,14,16-17H2,2-3,6-7H3/t23?,26?,27-/m0/s1.

What are the key properties of 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline?

8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline has a molecular weight of 386.58 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-11a-methyl-9-methylidene-7-[(3S)-3-methyl-4-methylidenehex-5-en-3-yl]-4,4a,11,12-tetrahydroindolizino[1,2-b]quinoline is sourced from PubChem (CID 87428651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).