N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide

C31H34ClN5O5 — CID 166626556

IUPACN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCN(C)CC5)c(Cl)c4)c(C)c3)nc2c1
InChIInChI=1S/C31H34ClN5O5/c1-18-12-20(30-34-24-15-22(40-4)16-26(41-5)28(24)31(39)35-30)13-19(2)29(18)42-17-27(38)33-21-6-7-25(23(32)14-21)37-10-8-36(3)9-11-37/h6-7,12-16H,8-11,17H2,1-5H3,(H,33,38)(H,34,35,39)
InChIKeyQKTGIRORJONHNL-UHFFFAOYSA-N
MW592.10 g/mol
LogP4.65
Rot. Bonds8

About N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide

N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide (PubChem CID 166626556) has the molecular formula C31H34ClN5O5 and a molecular weight of 592.10 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide
PubChem CID166626556
Molecular FormulaC31H34ClN5O5
Molecular Weight592.10 g/mol
Exact Mass591.22
IUPAC NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCN(C)CC5)c(Cl)c4)c(C)c3)nc2c1
InChIInChI=1S/C31H34ClN5O5/c1-18-12-20(30-34-24-15-22(40-4)16-26(41-5)28(24)31(39)35-30)13-19(2)29(18)42-17-27(38)33-21-6-7-25(23(32)14-21)37-10-8-36(3)9-11-37/h6-7,12-16H,8-11,17H2,1-5H3,(H,33,38)(H,34,35,39)
InChIKeyQKTGIRORJONHNL-UHFFFAOYSA-N
XLogP4.65
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.10
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide?
The IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide (CID 166626556) is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide.
What is the SMILES notation for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide?
The canonical SMILES for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCN(C)CC5)c(Cl)c4)c(C)c3)nc2c1.
What is the InChIKey of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide?
The InChIKey is QKTGIRORJONHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O5/c1-18-12-20(30-34-24-15-22(40-4)16-26(41-5)28(24)31(39)35-30)13-19(2)29(18)42-17-27(38)33-21-6-7-25(23(32)14-21)37-10-8-36(3)9-11-37/h6-7,12-16H,8-11,17H2,1-5H3,(H,33,38)(H,34,35,39).
What are the key properties of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide?
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide has a molecular weight of 592.10 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide is sourced from PubChem (CID 166626556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).