benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium

C60H66ClN12O6P2+ — CID 159497097

About benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium

benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium (PubChem CID 159497097) has the molecular formula C60H66ClN12O6P2+ and a molecular weight of 1148.67 g/mol. Its IUPAC name is benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium.

Molecular Properties

• Compound Name: benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium
• PubChem CID: 159497097
• Molecular Formula: C60H66ClN12O6P2+
• Molecular Weight: 1148.67 g/mol
• Exact Mass: 1147.44
• IUPAC Name: benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium
• SMILES: C[P+](C)=O.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C)c[nH]c2c1Cl.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C)c[nH]c2c1P(C)(C)=O
• InChI: InChI=1S/C30H33N6O3P.C28H27ClN6O2.C2H6OP/c1-19-15-33-29(34-22-12-11-20(2)36(17-22)30(37)39-18-21-9-7-6-8-10-21)35-26(19)24-16-32-27-23(24)13-14-25(31-3)28(27)40(4,5)38;1-17-13-32-27(34-25(17)22-14-31-26-21(22)11-12-23(30-3)24(26)29)33-20-10-9-18(2)35(15-20)28(36)37-16-19-7-5-4-6-8-19;1-4(2)3/h6-10,13-16,20,22,32H,11-12,17-18H2,1-2,4-5H3,(H,33,34,35);4-8,11-14,18,20,31H,9-10,15-16H2,1-2H3,(H,32,33,34);1-2H3/q;;+1/t20-,22-;18-,20-;/m00./s1
• InChIKey: VIZFCRWBSMVQLJ-ZYRPJHDLSA-N
• XLogP: 14.15
• TPSA: 209.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.67
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium?

The IUPAC name of benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium (CID 159497097) is benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium.

What is the SMILES notation for benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium?

The canonical SMILES for benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium is C[P+](C)=O.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C)c[nH]c2c1Cl.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C)c[nH]c2c1P(C)(C)=O.

What is the InChIKey of benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium?

The InChIKey is VIZFCRWBSMVQLJ-ZYRPJHDLSA-N. The full InChI is InChI=1S/C30H33N6O3P.C28H27ClN6O2.C2H6OP/c1-19-15-33-29(34-22-12-11-20(2)36(17-22)30(37)39-18-21-9-7-6-8-10-21)35-26(19)24-16-32-27-23(24)13-14-25(31-3)28(27)40(4,5)38;1-17-13-32-27(34-25(17)22-14-31-26-21(22)11-12-23(30-3)24(26)29)33-20-10-9-18(2)35(15-20)28(36)37-16-19-7-5-4-6-8-19;1-4(2)3/h6-10,13-16,20,22,32H,11-12,17-18H2,1-2,4-5H3,(H,33,34,35);4-8,11-14,18,20,31H,9-10,15-16H2,1-2H3,(H,32,33,34);1-2H3/q;;+1/t20-,22-;18-,20-;/m00./s1.

What are the key properties of benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium?

benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium has a molecular weight of 1148.67 g/mol, XLogP of 14.15, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium is sourced from PubChem (CID 159497097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).