N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide

C30H41N7O2 — CID 167060321

About N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide

N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide (PubChem CID 167060321) has the molecular formula C30H41N7O2 and a molecular weight of 531.71 g/mol. Its IUPAC name is N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
• PubChem CID: 167060321
• Molecular Formula: C30H41N7O2
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.33
• IUPAC Name: N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
• SMILES: C=NN(CC)/C(C)=C(\C)CN(C)C(=O)c1cc(-c2ccc(NCCNC)c(C)n2)nc2ccc(COC)cc12
• InChI: InChI=1S/C30H41N7O2/c1-9-37(32-6)22(4)20(2)18-36(7)30(38)25-17-29(35-27-11-10-23(19-39-8)16-24(25)27)28-13-12-26(21(3)34-28)33-15-14-31-5/h10-13,16-17,31,33H,6,9,14-15,18-19H2,1-5,7-8H3/b22-20+
• InChIKey: YTOHDLAQXYFLHV-LSDHQDQOSA-N
• XLogP: 4.69
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide?

The IUPAC name of N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide (CID 167060321) is N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide?

The canonical SMILES for N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide is C=NN(CC)/C(C)=C(\C)CN(C)C(=O)c1cc(-c2ccc(NCCNC)c(C)n2)nc2ccc(COC)cc12.

What is the InChIKey of N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide?

The InChIKey is YTOHDLAQXYFLHV-LSDHQDQOSA-N. The full InChI is InChI=1S/C30H41N7O2/c1-9-37(32-6)22(4)20(2)18-36(7)30(38)25-17-29(35-27-11-10-23(19-39-8)16-24(25)27)28-13-12-26(21(3)34-28)33-15-14-31-5/h10-13,16-17,31,33H,6,9,14-15,18-19H2,1-5,7-8H3/b22-20+.

What are the key properties of N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide?

N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide has a molecular weight of 531.71 g/mol, XLogP of 4.69, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide is sourced from PubChem (CID 167060321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).