7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate

C28H34N6O6 — CID 164851685

IUPAC7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
SMILESCOC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H34N6O6/c1-28(2,3)40-26(36)33-13-11-21-22(17-33)30-23(25(35)38-4)31-24(21)32-14-15-34(20(16-32)10-12-29)27(37)39-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3/t20-/m0/s1
InChIKeyNQXJBZGTGKEYMD-FQEVSTJZSA-N
MW550.62 g/mol
LogP3.30
Rot. Bonds5

About 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate

7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate (PubChem CID 164851685) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
PubChem CID164851685
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
SMILESCOC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H34N6O6/c1-28(2,3)40-26(36)33-13-11-21-22(17-33)30-23(25(35)38-4)31-24(21)32-14-15-34(20(16-32)10-12-29)27(37)39-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3/t20-/m0/s1
InChIKeyNQXJBZGTGKEYMD-FQEVSTJZSA-N
XLogP3.30
TPSA138.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate 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 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate (CID 164851685) is 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate is COC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The InChIKey is NQXJBZGTGKEYMD-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-28(2,3)40-26(36)33-13-11-21-22(17-33)30-23(25(35)38-4)31-24(21)32-14-15-34(20(16-32)10-12-29)27(37)39-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3/t20-/m0/s1.
What are the key properties of 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate has a molecular weight of 550.62 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate is sourced from PubChem (CID 164851685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).