benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C30H43N7O6 — CID 175456931

About benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 175456931) has the molecular formula C30H43N7O6 and a molecular weight of 597.72 g/mol. Its IUPAC name is benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 175456931
• Molecular Formula: C30H43N7O6
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.33
• IUPAC Name: benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CN1CCCN1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@H](CO)C3)n1)CCN(C(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C30H43N7O6/c1-30(2,3)43-29(40)37-16-15-34(17-23(37)19-38)26-24-11-14-35(28(39)41-20-22-9-6-5-7-10-22)18-25(24)31-27(32-26)42-21-36-13-8-12-33(36)4/h5-7,9-10,23,38H,8,11-21H2,1-4H3/t23-/m0/s1
• InChIKey: UDDNQBFIBLKVBZ-QHCPKHFHSA-N
• XLogP: 2.48
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 175456931) is benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CN1CCCN1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@H](CO)C3)n1)CCN(C(=O)OCc1ccccc1)C2.

What is the InChIKey of benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is UDDNQBFIBLKVBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H43N7O6/c1-30(2,3)43-29(40)37-16-15-34(17-23(37)19-38)26-24-11-14-35(28(39)41-20-22-9-6-5-7-10-22)18-25(24)31-27(32-26)42-21-36-13-8-12-33(36)4/h5-7,9-10,23,38H,8,11-21H2,1-4H3/t23-/m0/s1.

What are the key properties of benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 175456931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).