(2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide

C34H40N6O — CID 143343577

About (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide

(2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide (PubChem CID 143343577) has the molecular formula C34H40N6O and a molecular weight of 548.74 g/mol. Its IUPAC name is (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide.

Molecular Properties

• Compound Name: (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide
• PubChem CID: 143343577
• Molecular Formula: C34H40N6O
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.33
• IUPAC Name: (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide
• SMILES: C=CC1=CC=C([C@H](C)NC(=C)C(=C)/C=C(/C(=O)NCc2ccc3c(c2)NC(=C)CC3)N(C)/C(C)=N/CC#N)C=CC1
• InChI: InChI=1S/C34H40N6O/c1-8-28-10-9-11-30(16-13-28)26(5)39-25(4)23(2)20-33(40(7)27(6)36-19-18-35)34(41)37-22-29-14-17-31-15-12-24(3)38-32(31)21-29/h8-9,11,13-14,16-17,20-21,26,38-39H,1-4,10,12,15,19,22H2,5-7H3,(H,37,41)/b33-20-,36-27+/t26-/m0/s1
• InChIKey: GTVLWDFKPFJLAF-HDHZWGHLSA-N
• XLogP: 5.98
• TPSA: 92.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide?

The IUPAC name of (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide (CID 143343577) is (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide.

What is the SMILES notation for (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide?

The canonical SMILES for (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide is C=CC1=CC=C([C@H](C)NC(=C)C(=C)/C=C(/C(=O)NCc2ccc3c(c2)NC(=C)CC3)N(C)/C(C)=N/CC#N)C=CC1.

What is the InChIKey of (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide?

The InChIKey is GTVLWDFKPFJLAF-HDHZWGHLSA-N. The full InChI is InChI=1S/C34H40N6O/c1-8-28-10-9-11-30(16-13-28)26(5)39-25(4)23(2)20-33(40(7)27(6)36-19-18-35)34(41)37-22-29-14-17-31-15-12-24(3)38-32(31)21-29/h8-9,11,13-14,16-17,20-21,26,38-39H,1-4,10,12,15,19,22H2,5-7H3,(H,37,41)/b33-20-,36-27+/t26-/m0/s1.

What are the key properties of (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide?

(2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide has a molecular weight of 548.74 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[N-(cyanomethyl)-C-methylcarbonimidoyl]-methylamino]-5-[[(1S)-1-(4-ethenylcyclohepta-1,3,6-trien-1-yl)ethyl]amino]-4-methylidene-N-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methyl]hexa-2,5-dienamide is sourced from PubChem (CID 143343577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).