4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid

C28H31N5O4S — CID 146401236

IUPAC4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid
SMILESCSc1ncc2c(n1)N(C)CCN(c1cccc(COC3(c4ccccc4)CCN(C(=O)O)CC3)c1)C2=O
InChIInChI=1S/C28H31N5O4S/c1-31-15-16-33(25(34)23-18-29-26(38-2)30-24(23)31)22-10-6-7-20(17-22)19-37-28(21-8-4-3-5-9-21)11-13-32(14-12-28)27(35)36/h3-10,17-18H,11-16,19H2,1-2H3,(H,35,36)
InChIKeyZFPBGNHYPBDXDC-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.48
Rot. Bonds6

About 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid

4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 146401236) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid
PubChem CID146401236
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid
SMILESCSc1ncc2c(n1)N(C)CCN(c1cccc(COC3(c4ccccc4)CCN(C(=O)O)CC3)c1)C2=O
InChIInChI=1S/C28H31N5O4S/c1-31-15-16-33(25(34)23-18-29-26(38-2)30-24(23)31)22-10-6-7-20(17-22)19-37-28(21-8-4-3-5-9-21)11-13-32(14-12-28)27(35)36/h3-10,17-18H,11-16,19H2,1-2H3,(H,35,36)
InChIKeyZFPBGNHYPBDXDC-UHFFFAOYSA-N
XLogP4.48
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid (CID 146401236) is 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid is CSc1ncc2c(n1)N(C)CCN(c1cccc(COC3(c4ccccc4)CCN(C(=O)O)CC3)c1)C2=O.
What is the InChIKey of 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is ZFPBGNHYPBDXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-31-15-16-33(25(34)23-18-29-26(38-2)30-24(23)31)22-10-6-7-20(17-22)19-37-28(21-8-4-3-5-9-21)11-13-32(14-12-28)27(35)36/h3-10,17-18H,11-16,19H2,1-2H3,(H,35,36).
What are the key properties of 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid?
4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 533.65 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 146401236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).