potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide

C97H116Cl3IKN21O10 — CID 162027914

About potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide

potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide (PubChem CID 162027914) has the molecular formula C97H116Cl3IKN21O10 and a molecular weight of 2008.49 g/mol. Its IUPAC name is potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide.

Molecular Properties

• Compound Name: potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide
• PubChem CID: 162027914
• Molecular Formula: C97H116Cl3IKN21O10
• Molecular Weight: 2008.49 g/mol
• Exact Mass: 2005.70
• IUPAC Name: potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide
• SMILES: C.I.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CCN(C(=O)OC(C)(C)C)C3)[C@@H](C)CN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CCN(c2cccc4ccccc24)C3)[C@@H](C)CN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CCNC3)[C@@H](C)CN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN[C@@H](C)CN1C(=O)OCc1ccccc1.[H-].[H][H].[K+]
• InChI: InChI=1S/C32H31ClN6O2.C27H33ClN6O4.C22H25ClN6O2.C15H19N3O2.CH4.HI.K.H2.H/c1-22-18-39(32(40)41-21-23-9-4-3-5-10-23)25(17-34-2)19-38(22)30-27-15-16-37(20-28(27)35-31(33)36-30)29-14-8-12-24-11-6-7-13-26(24)29;1-18-14-34(26(36)37-17-19-9-7-6-8-10-19)20(13-29-5)15-33(18)23-21-11-12-32(25(35)38-27(2,3)4)16-22(21)30-24(28)31-23;1-15-12-29(22(30)31-14-16-6-4-3-5-7-16)17(10-24-2)13-28(15)20-18-8-9-25-11-19(18)26-21(23)27-20;1-12-10-18(14(8-16-2)9-17-12)15(19)20-11-13-6-4-3-5-7-13;;;;;/h3-14,22,25H,15-21H2,1H3;6-10,18,20H,11-17H2,1-4H3;3-7,15,17,25H,8-14H2,1H3;3-7,12,14,17H,8-11H2,1H3;1H4;1H;;1H;/q;;;;;;+1;;-1/t22-,25-;18-,20-;15-,17-;12-,14-;;;;;/m0000...../s1
• InChIKey: VNNOVSOCFVCXIS-XXFYLGMGSA-N
• XLogP: 13.97
• TPSA: 279.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.49
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide?

The IUPAC name of potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide (CID 162027914) is potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide.

What is the SMILES notation for potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide?

The canonical SMILES for potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide is C.I.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CCN(C(=O)OC(C)(C)C)C3)[C@@H](C)CN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CCN(c2cccc4ccccc24)C3)[C@@H](C)CN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CCNC3)[C@@H](C)CN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN[C@@H](C)CN1C(=O)OCc1ccccc1.[H-].[H][H].[K+].

What is the InChIKey of potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide?

The InChIKey is VNNOVSOCFVCXIS-XXFYLGMGSA-N. The full InChI is InChI=1S/C32H31ClN6O2.C27H33ClN6O4.C22H25ClN6O2.C15H19N3O2.CH4.HI.K.H2.H/c1-22-18-39(32(40)41-21-23-9-4-3-5-10-23)25(17-34-2)19-38(22)30-27-15-16-37(20-28(27)35-31(33)36-30)29-14-8-12-24-11-6-7-13-26(24)29;1-18-14-34(26(36)37-17-19-9-7-6-8-10-19)20(13-29-5)15-33(18)23-21-11-12-32(25(35)38-27(2,3)4)16-22(21)30-24(28)31-23;1-15-12-29(22(30)31-14-16-6-4-3-5-7-16)17(10-24-2)13-28(15)20-18-8-9-25-11-19(18)26-21(23)27-20;1-12-10-18(14(8-16-2)9-17-12)15(19)20-11-13-6-4-3-5-7-13;;;;;/h3-14,22,25H,15-21H2,1H3;6-10,18,20H,11-17H2,1-4H3;3-7,15,17,25H,8-14H2,1H3;3-7,12,14,17H,8-11H2,1H3;1H4;1H;;1H;/q;;;;;;+1;;-1/t22-,25-;18-,20-;15-,17-;12-,14-;;;;;/m0000...../s1.

What are the key properties of potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide?

potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide has a molecular weight of 2008.49 g/mol, XLogP of 13.97, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;benzyl (2R,5S)-4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;benzyl (2R,5S)-2-(isocyanomethyl)-5-methylpiperazine-1-carboxylate;tert-butyl 2-chloro-4-[(2S,5R)-5-(isocyanomethyl)-2-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;hydride;methane;molecular hydrogen;hydroiodide is sourced from PubChem (CID 162027914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).