1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine

C23H35N3 — CID 137400664

IUPAC1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine
SMILESC=C/C=C(\C=C(/C)N1CCCC1)C(=C)/C=C\C1=C(C)N(C)CCCN1C
InChIInChI=1S/C23H35N3/c1-7-11-22(18-20(3)26-16-8-9-17-26)19(2)12-13-23-21(4)24(5)14-10-15-25(23)6/h7,11-13,18H,1-2,8-10,14-17H2,3-6H3/b13-12-,20-18+,22-11+
InChIKeyXNGIRESEKZNEJM-AJDQELABSA-N
MW353.55 g/mol
LogP4.71
Rot. Bonds6

About 1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine

1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine (PubChem CID 137400664) has the molecular formula C23H35N3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine.

Molecular Properties

Compound Name1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine
PubChem CID137400664
Molecular FormulaC23H35N3
Molecular Weight353.55 g/mol
Exact Mass353.28
IUPAC Name1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine
SMILESC=C/C=C(\C=C(/C)N1CCCC1)C(=C)/C=C\C1=C(C)N(C)CCCN1C
InChIInChI=1S/C23H35N3/c1-7-11-22(18-20(3)26-16-8-9-17-26)19(2)12-13-23-21(4)24(5)14-10-15-25(23)6/h7,11-13,18H,1-2,8-10,14-17H2,3-6H3/b13-12-,20-18+,22-11+
InChIKeyXNGIRESEKZNEJM-AJDQELABSA-N
XLogP4.71
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine?
The IUPAC name of 1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine (CID 137400664) is 1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine.
What is the SMILES notation for 1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine?
The canonical SMILES for 1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine is C=C/C=C(\C=C(/C)N1CCCC1)C(=C)/C=C\C1=C(C)N(C)CCCN1C.
What is the InChIKey of 1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine?
The InChIKey is XNGIRESEKZNEJM-AJDQELABSA-N. The full InChI is InChI=1S/C23H35N3/c1-7-11-22(18-20(3)26-16-8-9-17-26)19(2)12-13-23-21(4)24(5)14-10-15-25(23)6/h7,11-13,18H,1-2,8-10,14-17H2,3-6H3/b13-12-,20-18+,22-11+.
What are the key properties of 1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine?
1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine has a molecular weight of 353.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-3-[(1Z,4E)-3-methylidene-4-[(E)-2-pyrrolidin-1-ylprop-1-enyl]hepta-1,4,6-trienyl]-6,7-dihydro-5H-1,4-diazepine is sourced from PubChem (CID 137400664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).