ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine

C34H49N7 — CID 145036599

IUPACethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine
SMILESC=C/C=C(\c1nc(-c2n[nH]c3ccc(C(/C=C(\C=C)CCCN(C)C)=C/C)cc23)[nH]c1C)N1CCN(C)CC1.CC
InChIInChI=1S/C32H43N7.C2H6/c1-8-12-29(39-19-17-38(7)18-20-39)30-23(4)33-32(34-30)31-27-22-26(14-15-28(27)35-36-31)25(10-3)21-24(9-2)13-11-16-37(5)6;1-2/h8-10,12,14-15,21-22H,1-2,11,13,16-20H2,3-7H3,(H,33,34)(H,35,36);1-2H3/b24-21+,25-10+,29-12+;
InChIKeyQLIOKKLHRDMQBA-QMTFOQPNSA-N
MW555.82 g/mol
LogP6.92
Rot. Bonds11

About ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine

ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine (PubChem CID 145036599) has the molecular formula C34H49N7 and a molecular weight of 555.82 g/mol. Its IUPAC name is ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine.

Molecular Properties

Compound Nameethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine
PubChem CID145036599
Molecular FormulaC34H49N7
Molecular Weight555.82 g/mol
Exact Mass555.40
IUPAC Nameethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine
SMILESC=C/C=C(\c1nc(-c2n[nH]c3ccc(C(/C=C(\C=C)CCCN(C)C)=C/C)cc23)[nH]c1C)N1CCN(C)CC1.CC
InChIInChI=1S/C32H43N7.C2H6/c1-8-12-29(39-19-17-38(7)18-20-39)30-23(4)33-32(34-30)31-27-22-26(14-15-28(27)35-36-31)25(10-3)21-24(9-2)13-11-16-37(5)6;1-2/h8-10,12,14-15,21-22H,1-2,11,13,16-20H2,3-7H3,(H,33,34)(H,35,36);1-2H3/b24-21+,25-10+,29-12+;
InChIKeyQLIOKKLHRDMQBA-QMTFOQPNSA-N
XLogP6.92
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.82
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine with MolForge

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Related Compounds

(3E,5E)-5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine
CID 145036482
(2Z)-2-[2-[5-[(Z)-1-(2-ethenylphenyl)prop-1-enyl]-1H-indazol-3-yl]-5-methyl-1H-imidazol-4-yl]-N,N-dimethylpenta-2,4-dien-1-amine
CID 144667639
(4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine
CID 145038231
N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane
CID 145252983
2-[5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine
CID 145034763
(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 145037902
3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine
CID 145036547
2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine
CID 145252276
2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 145036151
2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine
CID 145252238
1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine
CID 145253200
N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137300319

Frequently Asked Questions

What is the IUPAC name of ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine?
The IUPAC name of ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine (CID 145036599) is ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine.
What is the SMILES notation for ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine?
The canonical SMILES for ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine is C=C/C=C(\c1nc(-c2n[nH]c3ccc(C(/C=C(\C=C)CCCN(C)C)=C/C)cc23)[nH]c1C)N1CCN(C)CC1.CC.
What is the InChIKey of ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine?
The InChIKey is QLIOKKLHRDMQBA-QMTFOQPNSA-N. The full InChI is InChI=1S/C32H43N7.C2H6/c1-8-12-29(39-19-17-38(7)18-20-39)30-23(4)33-32(34-30)31-27-22-26(14-15-28(27)35-36-31)25(10-3)21-24(9-2)13-11-16-37(5)6;1-2/h8-10,12,14-15,21-22H,1-2,11,13,16-20H2,3-7H3,(H,33,34)(H,35,36);1-2H3/b24-21+,25-10+,29-12+;.
What are the key properties of ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine?
ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine has a molecular weight of 555.82 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine is sourced from PubChem (CID 145036599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).