tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

C34H38N6O6 — CID 174159245

IUPACtert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCCOc1cncnc1Nc1nn(C(=O)OC(C)(C)C)c2cc([C@@H]3C[C@@]34C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc34)ccc12
InChIInChI=1S/C34H38N6O6/c1-9-44-26-17-35-18-36-28(26)37-27-21-12-11-20(15-25(21)40(38-27)31(43)46-33(6,7)8)23-16-34(23)22-14-19(2)10-13-24(22)39(29(34)41)30(42)45-32(3,4)5/h10-15,17-18,23H,9,16H2,1-8H3,(H,35,36,37,38)/t23-,34-/m0/s1
InChIKeyBNELNHUWLAZFQQ-HUBRWUETSA-N
MW626.71 g/mol
LogP6.77
Rot. Bonds5

About tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 174159245) has the molecular formula C34H38N6O6 and a molecular weight of 626.71 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
PubChem CID174159245
Molecular FormulaC34H38N6O6
Molecular Weight626.71 g/mol
Exact Mass626.29
IUPAC Nametert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCCOc1cncnc1Nc1nn(C(=O)OC(C)(C)C)c2cc([C@@H]3C[C@@]34C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc34)ccc12
InChIInChI=1S/C34H38N6O6/c1-9-44-26-17-35-18-36-28(26)37-27-21-12-11-20(15-25(21)40(38-27)31(43)46-33(6,7)8)23-16-34(23)22-14-19(2)10-13-24(22)39(29(34)41)30(42)45-32(3,4)5/h10-15,17-18,23H,9,16H2,1-8H3,(H,35,36,37,38)/t23-,34-/m0/s1
InChIKeyBNELNHUWLAZFQQ-HUBRWUETSA-N
XLogP6.77
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 174159245) is tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is CCOc1cncnc1Nc1nn(C(=O)OC(C)(C)C)c2cc([C@@H]3C[C@@]34C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc34)ccc12.
What is the InChIKey of tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The InChIKey is BNELNHUWLAZFQQ-HUBRWUETSA-N. The full InChI is InChI=1S/C34H38N6O6/c1-9-44-26-17-35-18-36-28(26)37-27-21-12-11-20(15-25(21)40(38-27)31(43)46-33(6,7)8)23-16-34(23)22-14-19(2)10-13-24(22)39(29(34)41)30(42)45-32(3,4)5/h10-15,17-18,23H,9,16H2,1-8H3,(H,35,36,37,38)/t23-,34-/m0/s1.
What are the key properties of tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 626.71 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 174159245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).