4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine

C30H40N2 — CID 167258577

IUPAC4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine
SMILESC=C(C)CCC(C(=C)C)C1Cc2cc(C3CCN(CC4=CC(C)=NC4)CC3)ccc2C1=C
InChIInChI=1S/C30H40N2/c1-20(2)7-9-28(21(3)4)30-17-27-16-26(8-10-29(27)23(30)6)25-11-13-32(14-12-25)19-24-15-22(5)31-18-24/h8,10,15-16,25,28,30H,1,3,6-7,9,11-14,17-19H2,2,4-5H3
InChIKeyVTGLRKXBIBXWDT-UHFFFAOYSA-N
MW428.66 g/mol
LogP7.00
Rot. Bonds8

About 4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine

4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine (PubChem CID 167258577) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine
PubChem CID167258577
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine
SMILESC=C(C)CCC(C(=C)C)C1Cc2cc(C3CCN(CC4=CC(C)=NC4)CC3)ccc2C1=C
InChIInChI=1S/C30H40N2/c1-20(2)7-9-28(21(3)4)30-17-27-16-26(8-10-29(27)23(30)6)25-11-13-32(14-12-25)19-24-15-22(5)31-18-24/h8,10,15-16,25,28,30H,1,3,6-7,9,11-14,17-19H2,2,4-5H3
InChIKeyVTGLRKXBIBXWDT-UHFFFAOYSA-N
XLogP7.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine?
The IUPAC name of 4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine (CID 167258577) is 4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine.
What is the SMILES notation for 4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine?
The canonical SMILES for 4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine is C=C(C)CCC(C(=C)C)C1Cc2cc(C3CCN(CC4=CC(C)=NC4)CC3)ccc2C1=C.
What is the InChIKey of 4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine?
The InChIKey is VTGLRKXBIBXWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2/c1-20(2)7-9-28(21(3)4)30-17-27-16-26(8-10-29(27)23(30)6)25-11-13-32(14-12-25)19-24-15-22(5)31-18-24/h8,10,15-16,25,28,30H,1,3,6-7,9,11-14,17-19H2,2,4-5H3.
What are the key properties of 4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine?
4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine has a molecular weight of 428.66 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylhepta-1,6-dien-3-yl)-1-methylidene-2,3-dihydroinden-5-yl]-1-[(5-methyl-2H-pyrrol-3-yl)methyl]piperidine is sourced from PubChem (CID 167258577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).