N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide

C27H30Cl2N6O3 — CID 122603736

About N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide

N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide (PubChem CID 122603736) has the molecular formula C27H30Cl2N6O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide
• PubChem CID: 122603736
• Molecular Formula: C27H30Cl2N6O3
• Molecular Weight: 557.48 g/mol
• Exact Mass: 556.18
• IUPAC Name: N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide
• SMILES: CN(C(=O)Cn1cnc2ccc(N3CCN(C(=O)NC4CCCC4)CC3)cc2c1=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H30Cl2N6O3/c1-32(19-6-8-22(28)23(29)15-19)25(36)16-35-17-30-24-9-7-20(14-21(24)26(35)37)33-10-12-34(13-11-33)27(38)31-18-4-2-3-5-18/h6-9,14-15,17-18H,2-5,10-13,16H2,1H3,(H,31,38)
• InChIKey: SAASWDPMWJZASC-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide?

The IUPAC name of N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide (CID 122603736) is N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide?

The canonical SMILES for N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide is CN(C(=O)Cn1cnc2ccc(N3CCN(C(=O)NC4CCCC4)CC3)cc2c1=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide?

The InChIKey is SAASWDPMWJZASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6O3/c1-32(19-6-8-22(28)23(29)15-19)25(36)16-35-17-30-24-9-7-20(14-21(24)26(35)37)33-10-12-34(13-11-33)27(38)31-18-4-2-3-5-18/h6-9,14-15,17-18H,2-5,10-13,16H2,1H3,(H,31,38).

What are the key properties of N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide?

N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide has a molecular weight of 557.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide is sourced from PubChem (CID 122603736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).