benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C59H78N14O6S2 — CID 159077489

About benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 159077489) has the molecular formula C59H78N14O6S2 and a molecular weight of 1143.50 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 159077489
• Molecular Formula: C59H78N14O6S2
• Molecular Weight: 1143.50 g/mol
• Exact Mass: 1142.57
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(SC[C@@H]3CCCN3C)nc3c2CCN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H43N7O4S.C27H35N7O2S/c1-32(2,3)43-30(40)38-15-13-26-27(20-38)34-29(44-22-24-12-9-14-36(24)5)35-28(26)37-16-17-39(25(19-37)18-33-4)31(41)42-21-23-10-7-6-8-11-23;1-28-15-22-17-33(13-14-34(22)27(35)36-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)37-19-21-9-6-12-32(21)2/h6-8,10-11,24-25H,9,12-22H2,1-3,5H3;3-5,7-8,21-22,29H,6,9-19H2,2H3/t24-,25-;21-,22-/m00/s1
• InChIKey: KAKXCPSKYOBEPQ-AHURQIEQSA-N
• XLogP: 7.76
• TPSA: 173.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.50
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 159077489) is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(SC[C@@H]3CCCN3C)nc3c2CCN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is KAKXCPSKYOBEPQ-AHURQIEQSA-N. The full InChI is InChI=1S/C32H43N7O4S.C27H35N7O2S/c1-32(2,3)43-30(40)38-15-13-26-27(20-38)34-29(44-22-24-12-9-14-36(24)5)35-28(26)37-16-17-39(25(19-37)18-33-4)31(41)42-21-23-10-7-6-8-11-23;1-28-15-22-17-33(13-14-34(22)27(35)36-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)37-19-21-9-6-12-32(21)2/h6-8,10-11,24-25H,9,12-22H2,1-3,5H3;3-5,7-8,21-22,29H,6,9-19H2,2H3/t24-,25-;21-,22-/m00/s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 1143.50 g/mol, XLogP of 7.76, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 159077489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).