N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide

C26H30ClN5O6 — CID 59317683

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 59317683) has the molecular formula C26H30ClN5O6 and a molecular weight of 544.01 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
• PubChem CID: 59317683
• Molecular Formula: C26H30ClN5O6
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
• SMILES: COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)N3CC[C@@H](N(C)C)C3)c(=O)c3ccccc32)cc1Cl
• InChI: InChI=1S/C26H30ClN5O6/c1-29(2)16-9-10-30(13-16)24(34)15-32-25(35)17-7-5-6-8-20(17)31(26(32)36)14-23(33)28-19-11-18(27)21(37-3)12-22(19)38-4/h5-8,11-12,16H,9-10,13-15H2,1-4H3,(H,28,33)/t16-/m1/s1
• InChIKey: MUZINTXQPKJTIM-MRXNPFEDSA-N
• XLogP: 1.63
• TPSA: 115.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (CID 59317683) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)N3CC[C@@H](N(C)C)C3)c(=O)c3ccccc32)cc1Cl.

What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The InChIKey is MUZINTXQPKJTIM-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30ClN5O6/c1-29(2)16-9-10-30(13-16)24(34)15-32-25(35)17-7-5-6-8-20(17)31(26(32)36)14-23(33)28-19-11-18(27)21(37-3)12-22(19)38-4/h5-8,11-12,16H,9-10,13-15H2,1-4H3,(H,28,33)/t16-/m1/s1.

What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 544.01 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 59317683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).