N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide

C28H33Cl2N5O3 — CID 159112154

IUPACN-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
SMILESCC(C)CC(=O)CN1CCN(c2ccc3ncn(CC(=O)N(C)Cc4ccc(Cl)c(Cl)c4)c(=O)c3c2)CC1
InChIInChI=1S/C28H33Cl2N5O3/c1-19(2)12-22(36)16-33-8-10-34(11-9-33)21-5-7-26-23(14-21)28(38)35(18-31-26)17-27(37)32(3)15-20-4-6-24(29)25(30)13-20/h4-7,13-14,18-19H,8-12,15-17H2,1-3H3
InChIKeyKEQBIXVLKODVMI-UHFFFAOYSA-N
MW558.51 g/mol
LogP4.10
Rot. Bonds9

About N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide

N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide (PubChem CID 159112154) has the molecular formula C28H33Cl2N5O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID159112154
Molecular FormulaC28H33Cl2N5O3
Molecular Weight558.51 g/mol
Exact Mass557.20
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
SMILESCC(C)CC(=O)CN1CCN(c2ccc3ncn(CC(=O)N(C)Cc4ccc(Cl)c(Cl)c4)c(=O)c3c2)CC1
InChIInChI=1S/C28H33Cl2N5O3/c1-19(2)12-22(36)16-33-8-10-34(11-9-33)21-5-7-26-23(14-21)28(38)35(18-31-26)17-27(37)32(3)15-20-4-6-24(29)25(30)13-20/h4-7,13-14,18-19H,8-12,15-17H2,1-3H3
InChIKeyKEQBIXVLKODVMI-UHFFFAOYSA-N
XLogP4.10
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide (CID 159112154) is N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide is CC(C)CC(=O)CN1CCN(c2ccc3ncn(CC(=O)N(C)Cc4ccc(Cl)c(Cl)c4)c(=O)c3c2)CC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is KEQBIXVLKODVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O3/c1-19(2)12-22(36)16-33-8-10-34(11-9-33)21-5-7-26-23(14-21)28(38)35(18-31-26)17-27(37)32(3)15-20-4-6-24(29)25(30)13-20/h4-7,13-14,18-19H,8-12,15-17H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 558.51 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 159112154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).