tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid

C42H60N8O12 — CID 157162330

IUPACtert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)OCC.OC1CCCO1
InChIInChI=1S/C20H28N4O5.C18H24N4O5.C4H8O2/c1-6-13-8-20(13,17(26)28-7-2)22-16(25)14-11-24(18(27)29-19(3,4)5)10-12-9-21-23-15(12)14;1-5-11-6-18(11,15(24)25)20-14(23)12-9-22(16(26)27-17(2,3)4)8-10-7-19-21-13(10)12;5-4-2-1-3-6-4/h6,9,13-14H,1,7-8,10-11H2,2-5H3,(H,21,23)(H,22,25);5,7,11-12H,1,6,8-9H2,2-4H3,(H,19,21)(H,20,23)(H,24,25);4-5H,1-3H2/t13-,14?,20-;11-,12?,18-;/m11./s1
InChIKeyAMNFNXRWYLEIDU-TVSLZXLKSA-N
MW868.99 g/mol
LogP3.37
Rot. Bonds9

About tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid

tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 157162330) has the molecular formula C42H60N8O12 and a molecular weight of 868.99 g/mol. Its IUPAC name is tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID157162330
Molecular FormulaC42H60N8O12
Molecular Weight868.99 g/mol
Exact Mass868.43
IUPAC Nametert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)OCC.OC1CCCO1
InChIInChI=1S/C20H28N4O5.C18H24N4O5.C4H8O2/c1-6-13-8-20(13,17(26)28-7-2)22-16(25)14-11-24(18(27)29-19(3,4)5)10-12-9-21-23-15(12)14;1-5-11-6-18(11,15(24)25)20-14(23)12-9-22(16(26)27-17(2,3)4)8-10-7-19-21-13(10)12;5-4-2-1-3-6-4/h6,9,13-14H,1,7-8,10-11H2,2-5H3,(H,21,23)(H,22,25);5,7,11-12H,1,6,8-9H2,2-4H3,(H,19,21)(H,20,23)(H,24,25);4-5H,1-3H2/t13-,14?,20-;11-,12?,18-;/m11./s1
InChIKeyAMNFNXRWYLEIDU-TVSLZXLKSA-N
XLogP3.37
TPSA267.70 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.99
LogP ≤ 53.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 157162330) is tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)OCC.OC1CCCO1.
What is the InChIKey of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is AMNFNXRWYLEIDU-TVSLZXLKSA-N. The full InChI is InChI=1S/C20H28N4O5.C18H24N4O5.C4H8O2/c1-6-13-8-20(13,17(26)28-7-2)22-16(25)14-11-24(18(27)29-19(3,4)5)10-12-9-21-23-15(12)14;1-5-11-6-18(11,15(24)25)20-14(23)12-9-22(16(26)27-17(2,3)4)8-10-7-19-21-13(10)12;5-4-2-1-3-6-4/h6,9,13-14H,1,7-8,10-11H2,2-5H3,(H,21,23)(H,22,25);5,7,11-12H,1,6,8-9H2,2-4H3,(H,19,21)(H,20,23)(H,24,25);4-5H,1-3H2/t13-,14?,20-;11-,12?,18-;/m11./s1.
What are the key properties of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?
tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 868.99 g/mol, XLogP of 3.37, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157162330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).