4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide

C30H26ClN5O6S — CID 46369907

IUPAC4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CCCn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C30H26ClN5O6S/c1-40-21-7-4-18(5-8-21)14-32-27(37)3-2-10-35-29(39)22-12-24-25(42-17-41-24)13-23(22)34-30(35)43-16-20-11-28(38)36-15-19(31)6-9-26(36)33-20/h4-9,11-13,15H,2-3,10,14,16-17H2,1H3,(H,32,37)
InChIKeyKLQOSOWELJTCEQ-UHFFFAOYSA-N
MW620.09 g/mol
LogP4.18
Rot. Bonds10

About 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide

4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 46369907) has the molecular formula C30H26ClN5O6S and a molecular weight of 620.09 g/mol. Its IUPAC name is 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID46369907
Molecular FormulaC30H26ClN5O6S
Molecular Weight620.09 g/mol
Exact Mass619.13
IUPAC Name4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CCCn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C30H26ClN5O6S/c1-40-21-7-4-18(5-8-21)14-32-27(37)3-2-10-35-29(39)22-12-24-25(42-17-41-24)13-23(22)34-30(35)43-16-20-11-28(38)36-15-19(31)6-9-26(36)33-20/h4-9,11-13,15H,2-3,10,14,16-17H2,1H3,(H,32,37)
InChIKeyKLQOSOWELJTCEQ-UHFFFAOYSA-N
XLogP4.18
TPSA126.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.09
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 5020048
N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide
CID 5097573
N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 5213389
N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46369988
6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5004765
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370027
N-[(4-methoxyphenyl)methyl]-4-[6-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 46369908
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 5323199
3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 5056775
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 46369926
N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 98359903
2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4258828

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide (CID 46369907) is 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide is COc1ccc(CNC(=O)CCCn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3cc4c(cc3c2=O)OCO4)cc1.
What is the InChIKey of 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is KLQOSOWELJTCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O6S/c1-40-21-7-4-18(5-8-21)14-32-27(37)3-2-10-35-29(39)22-12-24-25(42-17-41-24)13-23(22)34-30(35)43-16-20-11-28(38)36-15-19(31)6-9-26(36)33-20/h4-9,11-13,15H,2-3,10,14,16-17H2,1H3,(H,32,37).
What are the key properties of 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide?
4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 620.09 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 46369907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).