N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine

C28H40N8 — CID 90901979

IUPACN-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine
SMILESCC=C/C(=C\CC)c1cc(/N=C2\N=C(N3CCN(C)CC3)CC(C)C(N(C)C3=CC=CCC3)=N2)n[nH]1
InChIInChI=1S/C28H40N8/c1-6-11-22(12-7-2)24-20-25(33-32-24)29-28-30-26(36-17-15-34(4)16-18-36)19-21(3)27(31-28)35(5)23-13-9-8-10-14-23/h6,8-9,11-13,20-21H,7,10,14-19H2,1-5H3,(H,32,33)/b11-6?,22-12+,29-28+
InChIKeyWEGVZRXFGSQUTG-JIOHIAJHSA-N
MW488.68 g/mol
LogP5.02
Rot. Bonds5

About N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine

N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine (PubChem CID 90901979) has the molecular formula C28H40N8 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine
PubChem CID90901979
Molecular FormulaC28H40N8
Molecular Weight488.68 g/mol
Exact Mass488.34
IUPAC NameN-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine
SMILESCC=C/C(=C\CC)c1cc(/N=C2\N=C(N3CCN(C)CC3)CC(C)C(N(C)C3=CC=CCC3)=N2)n[nH]1
InChIInChI=1S/C28H40N8/c1-6-11-22(12-7-2)24-20-25(33-32-24)29-28-30-26(36-17-15-34(4)16-18-36)19-21(3)27(31-28)35(5)23-13-9-8-10-14-23/h6,8-9,11-13,20-21H,7,10,14-19H2,1-5H3,(H,32,33)/b11-6?,22-12+,29-28+
InChIKeyWEGVZRXFGSQUTG-JIOHIAJHSA-N
XLogP5.02
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine (CID 90901979) is N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine is CC=C/C(=C\CC)c1cc(/N=C2\N=C(N3CCN(C)CC3)CC(C)C(N(C)C3=CC=CCC3)=N2)n[nH]1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine?
The InChIKey is WEGVZRXFGSQUTG-JIOHIAJHSA-N. The full InChI is InChI=1S/C28H40N8/c1-6-11-22(12-7-2)24-20-25(33-32-24)29-28-30-26(36-17-15-34(4)16-18-36)19-21(3)27(31-28)35(5)23-13-9-8-10-14-23/h6,8-9,11-13,20-21H,7,10,14-19H2,1-5H3,(H,32,33)/b11-6?,22-12+,29-28+.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine?
N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine has a molecular weight of 488.68 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine is sourced from PubChem (CID 90901979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).