1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine]

C26H35N — CID 130370934

IUPAC1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine]
SMILESC=C(C)/C=C(\C=C/CC)C(=C)N1CCC2(CCC3=C(C=CCC=C3)C2)CC1
InChIInChI=1S/C26H35N/c1-5-6-10-24(19-21(2)3)22(4)27-17-15-26(16-18-27)14-13-23-11-8-7-9-12-25(23)20-26/h6,8-12,19H,2,4-5,7,13-18,20H2,1,3H3/b10-6-,24-19+
InChIKeyOLZJNSJUVFJTHY-LHYWDKFOSA-N
MW361.57 g/mol
LogP7.05
Rot. Bonds5

About 1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine]

1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine] (PubChem CID 130370934) has the molecular formula C26H35N and a molecular weight of 361.57 g/mol. Its IUPAC name is 1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine]
PubChem CID130370934
Molecular FormulaC26H35N
Molecular Weight361.57 g/mol
Exact Mass361.28
IUPAC Name1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine]
SMILESC=C(C)/C=C(\C=C/CC)C(=C)N1CCC2(CCC3=C(C=CCC=C3)C2)CC1
InChIInChI=1S/C26H35N/c1-5-6-10-24(19-21(2)3)22(4)27-17-15-26(16-18-27)14-13-23-11-8-7-9-12-25(23)20-26/h6,8-12,19H,2,4-5,7,13-18,20H2,1,3H3/b10-6-,24-19+
InChIKeyOLZJNSJUVFJTHY-LHYWDKFOSA-N
XLogP7.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine]?
The IUPAC name of 1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine] (CID 130370934) is 1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine].
What is the SMILES notation for 1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine]?
The canonical SMILES for 1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine] is C=C(C)/C=C(\C=C/CC)C(=C)N1CCC2(CCC3=C(C=CCC=C3)C2)CC1.
What is the InChIKey of 1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine]?
The InChIKey is OLZJNSJUVFJTHY-LHYWDKFOSA-N. The full InChI is InChI=1S/C26H35N/c1-5-6-10-24(19-21(2)3)22(4)27-17-15-26(16-18-27)14-13-23-11-8-7-9-12-25(23)20-26/h6,8-12,19H,2,4-5,7,13-18,20H2,1,3H3/b10-6-,24-19+.
What are the key properties of 1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine]?
1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine] has a molecular weight of 361.57 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3E,4Z)-3-(2-methylprop-2-enylidene)hepta-1,4-dien-2-yl]spiro[1,2,4,7-tetrahydrobenzo[7]annulene-3,4'-piperidine] is sourced from PubChem (CID 130370934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).