4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide

C27H30ClN5O2 — CID 59625221

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide (PubChem CID 59625221) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
• PubChem CID: 59625221
• Molecular Formula: C27H30ClN5O2
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.21
• IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
• SMILES: CCN1CCC(N(CC)C(=O)c2cnc3ccc(C#N)cc3c2NCc2ccc(OC)c(Cl)c2)C1
• InChI: InChI=1S/C27H30ClN5O2/c1-4-32-11-10-20(17-32)33(5-2)27(34)22-16-30-24-8-6-18(14-29)12-21(24)26(22)31-15-19-7-9-25(35-3)23(28)13-19/h6-9,12-13,16,20H,4-5,10-11,15,17H2,1-3H3,(H,30,31)
• InChIKey: WIGYUTBKGWRVJA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide?

The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide (CID 59625221) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide.

What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide?

The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide is CCN1CCC(N(CC)C(=O)c2cnc3ccc(C#N)cc3c2NCc2ccc(OC)c(Cl)c2)C1.

What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide?

The InChIKey is WIGYUTBKGWRVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-4-32-11-10-20(17-32)33(5-2)27(34)22-16-30-24-8-6-18(14-29)12-21(24)26(22)31-15-19-7-9-25(35-3)23(28)13-19/h6-9,12-13,16,20H,4-5,10-11,15,17H2,1-3H3,(H,30,31).

What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide?

4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide has a molecular weight of 492.02 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide is sourced from PubChem (CID 59625221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).