3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine

C39H47N7 — CID 143347242

IUPAC3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine
SMILESC=C(C)C1=CC(CC)C=C(C(C)NC(=C)C2=N/C(=N\C(=C)C(=C)N)N(C)C(C(=C)NCC3=CC4=C(C=C=C3)CC(C)=N4)=CC2)C=C1
InChIInChI=1S/C39H47N7/c1-11-31-20-33(24(2)3)15-16-34(21-31)28(7)43-29(8)36-17-18-38(46(10)39(45-36)44-27(6)26(5)40)30(9)41-23-32-13-12-14-35-19-25(4)42-37(35)22-32/h13-16,18,20-22,28,31,41,43H,2,5-6,8-9,11,17,19,23,40H2,1,3-4,7,10H3/b44-39+
InChIKeyVTXGJHMPYPZDPU-KTLUUWRGSA-N
MW613.85 g/mol
LogP7.38
Rot. Bonds12

About 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine

3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine (PubChem CID 143347242) has the molecular formula C39H47N7 and a molecular weight of 613.85 g/mol. Its IUPAC name is 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine.

Molecular Properties

Compound Name3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine
PubChem CID143347242
Molecular FormulaC39H47N7
Molecular Weight613.85 g/mol
Exact Mass613.39
IUPAC Name3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine
SMILESC=C(C)C1=CC(CC)C=C(C(C)NC(=C)C2=N/C(=N\C(=C)C(=C)N)N(C)C(C(=C)NCC3=CC4=C(C=C=C3)CC(C)=N4)=CC2)C=C1
InChIInChI=1S/C39H47N7/c1-11-31-20-33(24(2)3)15-16-34(21-31)28(7)43-29(8)36-17-18-38(46(10)39(45-36)44-27(6)26(5)40)30(9)41-23-32-13-12-14-35-19-25(4)42-37(35)22-32/h13-16,18,20-22,28,31,41,43H,2,5-6,8-9,11,17,19,23,40H2,1,3-4,7,10H3/b44-39+
InChIKeyVTXGJHMPYPZDPU-KTLUUWRGSA-N
XLogP7.38
TPSA90.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.85
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene
CID 143342903
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane
CID 143346807
2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine
CID 143612992
(Z)-4-cyano-N'-[[[3-[1-(dimethylamino)ethenyl]-4-propan-2-ylcyclohepta-1,3,6-trien-1-yl]amino]methyl]-2-methyl-N-[(3S)-3-(prop-1-en-2-ylamino)butan-2-yl]pent-2-enimidamide
CID 173739542
N-[(3Z)-5-[(6Z)-2-[(3R)-3-ethyl-1-methylpyrrolidin-2-yl]-5,11-dimethylidene-1,3-diazacyclotetradeca-1,6,8,9,12-pentaen-8-yl]hexa-3,5-dienyl]-N'-methyl-2-[3-(methylamino)prop-1-en-2-yl-(3-methylbutan-2-yl)amino]ethanimidamide
CID 173881042
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine
CID 143346808

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine?
The IUPAC name of 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine (CID 143347242) is 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine.
What is the SMILES notation for 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine?
The canonical SMILES for 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine is C=C(C)C1=CC(CC)C=C(C(C)NC(=C)C2=N/C(=N\C(=C)C(=C)N)N(C)C(C(=C)NCC3=CC4=C(C=C=C3)CC(C)=N4)=CC2)C=C1.
What is the InChIKey of 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine?
The InChIKey is VTXGJHMPYPZDPU-KTLUUWRGSA-N. The full InChI is InChI=1S/C39H47N7/c1-11-31-20-33(24(2)3)15-16-34(21-31)28(7)43-29(8)36-17-18-38(46(10)39(45-36)44-27(6)26(5)40)30(9)41-23-32-13-12-14-35-19-25(4)42-37(35)22-32/h13-16,18,20-22,28,31,41,43H,2,5-6,8-9,11,17,19,23,40H2,1,3-4,7,10H3/b44-39+.
What are the key properties of 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine?
3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine has a molecular weight of 613.85 g/mol, XLogP of 7.38, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine is sourced from PubChem (CID 143347242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).