(2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid

C28H36N6O6 — CID 155345051

IUPAC(2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2=C(C1)N[C@](C)(C(=O)O)N=C2N1CCN(C(=O)OCc2ccccc2)C(CC#N)C1
InChIInChI=1S/C28H36N6O6/c1-27(2,3)40-25(37)33-13-11-21-22(17-33)30-28(4,24(35)36)31-23(21)32-14-15-34(20(16-32)10-12-29)26(38)39-18-19-8-6-5-7-9-19/h5-9,20,30H,10-11,13-18H2,1-4H3,(H,35,36)/t20?,28-/m0/s1
InChIKeyRVEWAPSPDCRZIV-GPIXMLASSA-N
MW552.63 g/mol
LogP2.92
Rot. Bonds4

About (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid

(2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid (PubChem CID 155345051) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid
PubChem CID155345051
Molecular FormulaC28H36N6O6
Molecular Weight552.63 g/mol
Exact Mass552.27
IUPAC Name(2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2=C(C1)N[C@](C)(C(=O)O)N=C2N1CCN(C(=O)OCc2ccccc2)C(CC#N)C1
InChIInChI=1S/C28H36N6O6/c1-27(2,3)40-25(37)33-13-11-21-22(17-33)30-28(4,24(35)36)31-23(21)32-14-15-34(20(16-32)10-12-29)26(38)39-18-19-8-6-5-7-9-19/h5-9,20,30H,10-11,13-18H2,1-4H3,(H,35,36)/t20?,28-/m0/s1
InChIKeyRVEWAPSPDCRZIV-GPIXMLASSA-N
XLogP2.92
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-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

Related Compounds

benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate
CID 175913384
7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate
CID 163269517
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134326601
1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate
CID 154729938
tert-butyl 2-chloro-4-[(3S)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851819
tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851593
tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162467077
tert-butyl 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5,5-dimethylmorpholine-4-carboxylate
CID 175081985
benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 174236707
benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane
CID 145405071

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid (CID 155345051) is (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC2=C(C1)N[C@](C)(C(=O)O)N=C2N1CCN(C(=O)OCc2ccccc2)C(CC#N)C1.
What is the InChIKey of (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid?
The InChIKey is RVEWAPSPDCRZIV-GPIXMLASSA-N. The full InChI is InChI=1S/C28H36N6O6/c1-27(2,3)40-25(37)33-13-11-21-22(17-33)30-28(4,24(35)36)31-23(21)32-14-15-34(20(16-32)10-12-29)26(38)39-18-19-8-6-5-7-9-19/h5-9,20,30H,10-11,13-18H2,1-4H3,(H,35,36)/t20?,28-/m0/s1.
What are the key properties of (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid?
(2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid has a molecular weight of 552.63 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 155345051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).