tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C51H61F2N7O7 — CID 139508098

IUPACtert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1ccc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(C(=O)OCc4ccccc4)CC3)nc2c1OCC(F)F
InChIInChI=1S/C51H61F2N7O7/c1-32-13-16-39-38(27-54-60(39)41-12-8-9-25-63-41)42(32)43-36(34-14-15-34)26-37-44(45(43)64-29-40(52)53)55-47(66-35-17-21-58(22-18-35)48(61)65-28-33-10-6-5-7-11-33)56-46(37)57-23-19-51(20-24-57)30-59(31-51)49(62)67-50(2,3)4/h5-7,10-11,13,16,26-27,34-35,40-41H,8-9,12,14-15,17-25,28-31H2,1-4H3
InChIKeyPPEIWVLRYXYAHG-UHFFFAOYSA-N
MW922.09 g/mol
LogP10.19
Rot. Bonds11

About tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508098) has the molecular formula C51H61F2N7O7 and a molecular weight of 922.09 g/mol. Its IUPAC name is tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139508098
Molecular FormulaC51H61F2N7O7
Molecular Weight922.09 g/mol
Exact Mass921.46
IUPAC Nametert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1ccc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(C(=O)OCc4ccccc4)CC3)nc2c1OCC(F)F
InChIInChI=1S/C51H61F2N7O7/c1-32-13-16-39-38(27-54-60(39)41-12-8-9-25-63-41)42(32)43-36(34-14-15-34)26-37-44(45(43)64-29-40(52)53)55-47(66-35-17-21-58(22-18-35)48(61)65-28-33-10-6-5-7-11-33)56-46(37)57-23-19-51(20-24-57)30-59(31-51)49(62)67-50(2,3)4/h5-7,10-11,13,16,26-27,34-35,40-41H,8-9,12,14-15,17-25,28-31H2,1-4H3
InChIKeyPPEIWVLRYXYAHG-UHFFFAOYSA-N
XLogP10.19
TPSA133.61 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.09
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508098) is tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1ccc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(C(=O)OCc4ccccc4)CC3)nc2c1OCC(F)F.
What is the InChIKey of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is PPEIWVLRYXYAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61F2N7O7/c1-32-13-16-39-38(27-54-60(39)41-12-8-9-25-63-41)42(32)43-36(34-14-15-34)26-37-44(45(43)64-29-40(52)53)55-47(66-35-17-21-58(22-18-35)48(61)65-28-33-10-6-5-7-11-33)56-46(37)57-23-19-51(20-24-57)30-59(31-51)49(62)67-50(2,3)4/h5-7,10-11,13,16,26-27,34-35,40-41H,8-9,12,14-15,17-25,28-31H2,1-4H3.
What are the key properties of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 922.09 g/mol, XLogP of 10.19, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).