(E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine

C28H39N5 — CID 143345099

IUPAC(E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine
SMILESC=CC1=C(/C=C(\C)CNC(=C)C2=NCC=NC(CC(=C)NC/C(C)=C/C)=C2C)NC(=C)CC1
InChIInChI=1S/C28H39N5/c1-9-19(3)17-31-22(6)16-26-23(7)28(30-14-13-29-26)24(8)32-18-20(4)15-27-25(10-2)12-11-21(5)33-27/h9-10,13,15,31-33H,2,5-6,8,11-12,14,16-18H2,1,3-4,7H3/b19-9+,20-15+
InChIKeyIXXOLJKLVMINCJ-WOWYBKFKSA-N
MW445.66 g/mol
LogP5.63
Rot. Bonds11

About (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine

(E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine (PubChem CID 143345099) has the molecular formula C28H39N5 and a molecular weight of 445.66 g/mol. Its IUPAC name is (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine
PubChem CID143345099
Molecular FormulaC28H39N5
Molecular Weight445.66 g/mol
Exact Mass445.32
IUPAC Name(E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine
SMILESC=CC1=C(/C=C(\C)CNC(=C)C2=NCC=NC(CC(=C)NC/C(C)=C/C)=C2C)NC(=C)CC1
InChIInChI=1S/C28H39N5/c1-9-19(3)17-31-22(6)16-26-23(7)28(30-14-13-29-26)24(8)32-18-20(4)15-27-25(10-2)12-11-21(5)33-27/h9-10,13,15,31-33H,2,5-6,8,11-12,14,16-18H2,1,3-4,7H3/b19-9+,20-15+
InChIKeyIXXOLJKLVMINCJ-WOWYBKFKSA-N
XLogP5.63
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.66
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine with MolForge

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Related Compounds

2-N-[(3Z,5Z)-7-[[[(5E)-3-[(E)-1-(ethylideneamino)prop-1-en-2-yl]imino-6,7-dimethylocta-1,5,7-trien-2-yl]amino]methyl]-4-fluoroocta-3,5,7-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143344314
(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine
CID 156578570
Hexahydroazonino[5,6-b]indole
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(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine
CID 143343651
N'-[7-(4-aminobutylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]butane-1,4-diamine
CID 101917798
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CID 101917799
(1Z,3Z,6Z,8Z,10Z)-6-[[(4Z,6Z)-4-amino-2-(1,2-dihydropyridin-2-yl)nona-1,4,6,8-tetraen-3-ylidene]amino]-5-methylidenetrideca-1,3,6,8,10,12-hexaene-1,7,8-triamine
CID 88357182
7,8,9,10-tetrahydro-2H-pyrazino[2,3-h][3]benzazepine
CID 90814858
[4-Ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium
CID 91589718
7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine
CID 123690321
(3Z,5E,9E)-8-[(Z)-4-(butan-2-ylamino)but-2-en-2-yl]imino-N-ethyl-6-methylundeca-1,3,5,9-tetraen-2-amine
CID 132185571
(3Z,5E,7E,9E)-7-ethenyl-N-methyl-9-[(3Z)-6-methyl-3-[(Z)-3-(methylideneamino)prop-2-enylidene]-2H-pyridin-4-yl]-6-[(E)-prop-1-enyl]undeca-3,5,7,9-tetraen-1-amine
CID 134188582

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine?
The IUPAC name of (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine (CID 143345099) is (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine.
What is the SMILES notation for (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine?
The canonical SMILES for (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine is C=CC1=C(/C=C(\C)CNC(=C)C2=NCC=NC(CC(=C)NC/C(C)=C/C)=C2C)NC(=C)CC1.
What is the InChIKey of (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine?
The InChIKey is IXXOLJKLVMINCJ-WOWYBKFKSA-N. The full InChI is InChI=1S/C28H39N5/c1-9-19(3)17-31-22(6)16-26-23(7)28(30-14-13-29-26)24(8)32-18-20(4)15-27-25(10-2)12-11-21(5)33-27/h9-10,13,15,31-33H,2,5-6,8,11-12,14,16-18H2,1,3-4,7H3/b19-9+,20-15+.
What are the key properties of (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine?
(E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine has a molecular weight of 445.66 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[7-[1-[[(E)-3-(5-ethenyl-2-methylidene-3,4-dihydro-1H-pyridin-6-yl)-2-methylprop-2-enyl]amino]ethenyl]-6-methyl-2H-1,4-diazepin-5-yl]prop-1-en-2-yl]-2-methylbut-2-en-1-amine is sourced from PubChem (CID 143345099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).