tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C48H62F3N7O6 — CID 139508302

IUPACtert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCOCC4CC4)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C48H62F3N7O6/c1-6-33-25-35-41(42(62-30-48(49,50)51)40(33)39-31(2)10-13-37-36(39)26-52-58(37)38-9-7-8-23-61-38)53-44(63-34-14-18-55(19-15-34)22-24-60-27-32-11-12-32)54-43(35)56-20-16-47(17-21-56)28-57(29-47)45(59)64-46(3,4)5/h6,10,13,25-26,32,34,38H,1,7-9,11-12,14-24,27-30H2,2-5H3
InChIKeySXRYJUMNPUXAOB-UHFFFAOYSA-N
MW890.06 g/mol
LogP9.35
Rot. Bonds13

About tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508302) has the molecular formula C48H62F3N7O6 and a molecular weight of 890.06 g/mol. Its IUPAC name is tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139508302
Molecular FormulaC48H62F3N7O6
Molecular Weight890.06 g/mol
Exact Mass889.47
IUPAC Nametert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCOCC4CC4)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C48H62F3N7O6/c1-6-33-25-35-41(42(62-30-48(49,50)51)40(33)39-31(2)10-13-37-36(39)26-52-58(37)38-9-7-8-23-61-38)53-44(63-34-14-18-55(19-15-34)22-24-60-27-32-11-12-32)54-43(35)56-20-16-47(17-21-56)28-57(29-47)45(59)64-46(3,4)5/h6,10,13,25-26,32,34,38H,1,7-9,11-12,14-24,27-30H2,2-5H3
InChIKeySXRYJUMNPUXAOB-UHFFFAOYSA-N
XLogP9.35
TPSA116.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.06
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

1-(7-(6-Cyclopropyl-2-((1-(3-methoxypropyl)piperidin-4-yl)oxy)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl)prop-2-en-1-one
CID 139508269
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604336
Asp2453
CID 162679534
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazoline
CID 176514202
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139508102
1-[7-[8-cyclobutyloxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520990
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 5
CID 164875497
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
CID 169503087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508302) is tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCOCC4CC4)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2c1cnn2C1CCCCO1.
What is the InChIKey of tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is SXRYJUMNPUXAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62F3N7O6/c1-6-33-25-35-41(42(62-30-48(49,50)51)40(33)39-31(2)10-13-37-36(39)26-52-58(37)38-9-7-8-23-61-38)53-44(63-34-14-18-55(19-15-34)22-24-60-27-32-11-12-32)54-43(35)56-20-16-47(17-21-56)28-57(29-47)45(59)64-46(3,4)5/h6,10,13,25-26,32,34,38H,1,7-9,11-12,14-24,27-30H2,2-5H3.
What are the key properties of tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 890.06 g/mol, XLogP of 9.35, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).