1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate

C66H68N10O8 — CID 158599212

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1.COC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)c(-c2ccnc(C)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C45H45N5O5.C21H23N5O3/c1-30-27-31(25-26-46-30)40-37-28-32(41(51)47-36-22-24-39(42(52)54-5)49(29-36)43(53)55-44(2,3)4)21-23-38(37)50(48-40)45(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35;1-12-9-13(7-8-22-12)19-16-10-14(3-5-17(16)25-26-19)20(27)24-15-4-6-18(23-11-15)21(28)29-2/h6-21,23,25-28,36,39H,22,24,29H2,1-5H3,(H,47,51);3,5,7-10,15,18,23H,4,6,11H2,1-2H3,(H,24,27)(H,25,26)/t36-,39+;15-,18+/m11/s1
InChIKeyHVKMVSCKHYDCNG-MQQSOVKGSA-N
MW1129.33 g/mol
LogP9.87
Rot. Bonds12

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate (PubChem CID 158599212) has the molecular formula C66H68N10O8 and a molecular weight of 1129.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate
PubChem CID158599212
Molecular FormulaC66H68N10O8
Molecular Weight1129.33 g/mol
Exact Mass1128.52
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1.COC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)c(-c2ccnc(C)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C45H45N5O5.C21H23N5O3/c1-30-27-31(25-26-46-30)40-37-28-32(41(51)47-36-22-24-39(42(52)54-5)49(29-36)43(53)55-44(2,3)4)21-23-38(37)50(48-40)45(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35;1-12-9-13(7-8-22-12)19-16-10-14(3-5-17(16)25-26-19)20(27)24-15-4-6-18(23-11-15)21(28)29-2/h6-21,23,25-28,36,39H,22,24,29H2,1-5H3,(H,47,51);3,5,7-10,15,18,23H,4,6,11H2,1-2H3,(H,24,27)(H,25,26)/t36-,39+;15-,18+/m11/s1
InChIKeyHVKMVSCKHYDCNG-MQQSOVKGSA-N
XLogP9.87
TPSA224.65 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.33
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate with MolForge

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Related Compounds

N-[(S)-cyclopentyl(pyridin-2-yl)methyl]-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-1H-indazole-5-carboxamide
CID 73670208
N-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-1H-indazole-5-carboxamide
CID 117751333
N-[(S)-cyclopentyl(pyridin-2-yl)methyl]-3-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)phenyl]-1H-indazole-5-carboxamide
CID 117751336
N-[(R)-cyclopentyl(pyridin-2-yl)methyl]-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-1H-indazole-5-carboxamide
CID 117751337
N-[(R)-cyclopropyl(pyridin-2-yl)methyl]-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-1H-indazole-5-carboxamide
CID 117751339
LU-Mono-WK
CID 16066583
tert-butyl 4-{(2S)-2-
CID 146012217
N-[(3R)-1-[(1-acetylindol-3-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 56591443
N-((1R,3R)-3-((1H-indazol-1-yl)methyl)-3-hydroxycyclohexyl)-3-(2-methylpyridin-4-yl)-1H-indazole-5-carboxamide
CID 57410789
N-[(1R,3S)-3-hydroxy-3-(indazol-1-ylmethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 57410907
N-[(1R,3R)-3-hydroxy-3-(pyrazolo[5,4-c]pyridin-1-ylmethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 57411034
N-[(1R,3S)-3-hydroxy-3-(pyrazolo[5,4-c]pyridin-1-ylmethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 57411148

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate (CID 158599212) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1.COC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)c(-c2ccnc(C)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate?
The InChIKey is HVKMVSCKHYDCNG-MQQSOVKGSA-N. The full InChI is InChI=1S/C45H45N5O5.C21H23N5O3/c1-30-27-31(25-26-46-30)40-37-28-32(41(51)47-36-22-24-39(42(52)54-5)49(29-36)43(53)55-44(2,3)4)21-23-38(37)50(48-40)45(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35;1-12-9-13(7-8-22-12)19-16-10-14(3-5-17(16)25-26-19)20(27)24-15-4-6-18(23-11-15)21(28)29-2/h6-21,23,25-28,36,39H,22,24,29H2,1-5H3,(H,47,51);3,5,7-10,15,18,23H,4,6,11H2,1-2H3,(H,24,27)(H,25,26)/t36-,39+;15-,18+/m11/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate has a molecular weight of 1129.33 g/mol, XLogP of 9.87, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carbonyl]amino]piperidine-1,2-dicarboxylate;methyl (2S,5R)-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate is sourced from PubChem (CID 158599212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).