methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate

C29H28ClN3O5 — CID 2383114

IUPACmethyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=CC(C)(C)CC(=O)[C@H]1[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClN3O5/c1-29(2)13-20-24(21(34)14-29)23(18-9-11-19(30)12-10-18)25-26(31-20)32(15-17-7-5-4-6-8-17)28(37)33(27(25)36)16-22(35)38-3/h4-13,23-24,31H,14-16H2,1-3H3/t23-,24-/m0/s1
InChIKeyPQEQUNIGFAZFTD-ZEQRLZLVSA-N
MW534.01 g/mol
LogP3.94
Rot. Bonds5

About methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate

methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate (PubChem CID 2383114) has the molecular formula C29H28ClN3O5 and a molecular weight of 534.01 g/mol. Its IUPAC name is methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate
PubChem CID2383114
Molecular FormulaC29H28ClN3O5
Molecular Weight534.01 g/mol
Exact Mass533.17
IUPAC Namemethyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=CC(C)(C)CC(=O)[C@H]1[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClN3O5/c1-29(2)13-20-24(21(34)14-29)23(18-9-11-19(30)12-10-18)25-26(31-20)32(15-17-7-5-4-6-8-17)28(37)33(27(25)36)16-22(35)38-3/h4-13,23-24,31H,14-16H2,1-3H3/t23-,24-/m0/s1
InChIKeyPQEQUNIGFAZFTD-ZEQRLZLVSA-N
XLogP3.94
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.01
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate?
The IUPAC name of methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate (CID 2383114) is methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate is COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=CC(C)(C)CC(=O)[C@H]1[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate?
The InChIKey is PQEQUNIGFAZFTD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H28ClN3O5/c1-29(2)13-20-24(21(34)14-29)23(18-9-11-19(30)12-10-18)25-26(31-20)32(15-17-7-5-4-6-8-17)28(37)33(27(25)36)16-22(35)38-3/h4-13,23-24,31H,14-16H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate?
methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate has a molecular weight of 534.01 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5R,5aS)-1-benzyl-5-(4-chlorophenyl)-8,8-dimethyl-2,4,6-trioxo-5,5a,7,10-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetate is sourced from PubChem (CID 2383114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).