N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide

C40H53N5O — CID 143347039

IUPACN-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide
SMILESC=C1/C=C(C(=C)NC(=O)CC)\C=C/C(=C)C(NC(=C)/C(C)=C/C(=N/C(=C)C)C(=C)NCC2C=CC(C)=C(NC(=C)CC)C=C2)CC1
InChIInChI=1S/C40H53N5O/c1-13-31(9)43-37-22-19-35(18-16-28(37)6)25-41-34(12)39(42-26(3)4)24-30(8)32(10)44-38-21-15-27(5)23-36(20-17-29(38)7)33(11)45-40(46)14-2/h16-20,22-24,35,38,41,43-44H,3,5,7,9-15,21,25H2,1-2,4,6,8H3,(H,45,46)/b20-17-,30-24+,36-23+,42-39-
InChIKeyLIUBTYHQCZWQBK-NXNHXSSVSA-N
MW619.90 g/mol
LogP8.44
Rot. Bonds15

About N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide

N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide (PubChem CID 143347039) has the molecular formula C40H53N5O and a molecular weight of 619.90 g/mol. Its IUPAC name is N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide.

Molecular Properties

Compound NameN-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide
PubChem CID143347039
Molecular FormulaC40H53N5O
Molecular Weight619.90 g/mol
Exact Mass619.43
IUPAC NameN-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide
SMILESC=C1/C=C(C(=C)NC(=O)CC)\C=C/C(=C)C(NC(=C)/C(C)=C/C(=N/C(=C)C)C(=C)NCC2C=CC(C)=C(NC(=C)CC)C=C2)CC1
InChIInChI=1S/C40H53N5O/c1-13-31(9)43-37-22-19-35(18-16-28(37)6)25-41-34(12)39(42-26(3)4)24-30(8)32(10)44-38-21-15-27(5)23-36(20-17-29(38)7)33(11)45-40(46)14-2/h16-20,22-24,35,38,41,43-44H,3,5,7,9-15,21,25H2,1-2,4,6,8H3,(H,45,46)/b20-17-,30-24+,36-23+,42-39-
InChIKeyLIUBTYHQCZWQBK-NXNHXSSVSA-N
XLogP8.44
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.90
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide with MolForge

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Related Compounds

(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide
CID 143056548
ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane
CID 143343086
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene
CID 143347038
2-[(3E,5Z,8Z,9Z)-11-cyano-5,8-di(ethylidene)-6-methylideneundeca-3,9-dien-4-yl]imino-N-(2-methylhexan-3-yl)propanamide
CID 144217085
(3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide
CID 145014634
2-[(E)-2-[(cyclobutylamino)methyl]-3-cyclopropylprop-1-enyl]imino-N-[(3E,5Z)-7-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-3,5-dien-3-yl]but-3-enamide
CID 167074702
N-cycloheptyl-8-methyl-1H-pyrrolo[3,2-h]quinoline-2-carboxamide
CID 136021723
(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide
CID 143342652
(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde
CID 143343087
N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide
CID 145014635

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide?
The IUPAC name of N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide (CID 143347039) is N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide.
What is the SMILES notation for N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide?
The canonical SMILES for N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide is C=C1/C=C(C(=C)NC(=O)CC)\C=C/C(=C)C(NC(=C)/C(C)=C/C(=N/C(=C)C)C(=C)NCC2C=CC(C)=C(NC(=C)CC)C=C2)CC1.
What is the InChIKey of N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide?
The InChIKey is LIUBTYHQCZWQBK-NXNHXSSVSA-N. The full InChI is InChI=1S/C40H53N5O/c1-13-31(9)43-37-22-19-35(18-16-28(37)6)25-41-34(12)39(42-26(3)4)24-30(8)32(10)44-38-21-15-27(5)23-36(20-17-29(38)7)33(11)45-40(46)14-2/h16-20,22-24,35,38,41,43-44H,3,5,7,9-15,21,25H2,1-2,4,6,8H3,(H,45,46)/b20-17-,30-24+,36-23+,42-39-.
What are the key properties of N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide?
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide has a molecular weight of 619.90 g/mol, XLogP of 8.44, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide is sourced from PubChem (CID 143347039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).