2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide

C28H30Cl2N6O4 — CID 122603818

IUPAC2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
SMILESCC(=O)N1CC(C(=O)N2CCN(c3ccc4ncn(CC(=O)N(C)Cc5ccc(Cl)c(Cl)c5)c(=O)c4c3)CC2)C1
InChIInChI=1S/C28H30Cl2N6O4/c1-18(37)35-14-20(15-35)27(39)34-9-7-33(8-10-34)21-4-6-25-22(12-21)28(40)36(17-31-25)16-26(38)32(2)13-19-3-5-23(29)24(30)11-19/h3-6,11-12,17,20H,7-10,13-16H2,1-2H3
InChIKeyKEMNXRYBVAROIY-UHFFFAOYSA-N
MW585.49 g/mol
LogP2.49
Rot. Bonds6

About 2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide

2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide (PubChem CID 122603818) has the molecular formula C28H30Cl2N6O4 and a molecular weight of 585.49 g/mol. Its IUPAC name is 2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
PubChem CID122603818
Molecular FormulaC28H30Cl2N6O4
Molecular Weight585.49 g/mol
Exact Mass584.17
IUPAC Name2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
SMILESCC(=O)N1CC(C(=O)N2CCN(c3ccc4ncn(CC(=O)N(C)Cc5ccc(Cl)c(Cl)c5)c(=O)c4c3)CC2)C1
InChIInChI=1S/C28H30Cl2N6O4/c1-18(37)35-14-20(15-35)27(39)34-9-7-33(8-10-34)21-4-6-25-22(12-21)28(40)36(17-31-25)16-26(38)32(2)13-19-3-5-23(29)24(30)11-19/h3-6,11-12,17,20H,7-10,13-16H2,1-2H3
InChIKeyKEMNXRYBVAROIY-UHFFFAOYSA-N
XLogP2.49
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide (CID 122603818) is 2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide is CC(=O)N1CC(C(=O)N2CCN(c3ccc4ncn(CC(=O)N(C)Cc5ccc(Cl)c(Cl)c5)c(=O)c4c3)CC2)C1.
What is the InChIKey of 2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The InChIKey is KEMNXRYBVAROIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O4/c1-18(37)35-14-20(15-35)27(39)34-9-7-33(8-10-34)21-4-6-25-22(12-21)28(40)36(17-31-25)16-26(38)32(2)13-19-3-5-23(29)24(30)11-19/h3-6,11-12,17,20H,7-10,13-16H2,1-2H3.
What are the key properties of 2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide has a molecular weight of 585.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 122603818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).