1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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

C41H48F3N7O4 — CID 139508282

IUPAC1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOCC5CC5)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C41H48F3N7O4/c1-4-28-20-30-36(37(54-25-41(42,43)44)35(28)34-26(3)6-9-32-31(34)21-45-48-32)46-39(55-29-10-14-49(15-11-29)18-19-53-22-27-7-8-27)47-38(30)50-16-12-40(13-17-50)23-51(24-40)33(52)5-2/h4-6,9,20-21,27,29H,1-2,7-8,10-19,22-25H2,3H3,(H,45,48)
InChIKeyCEKWNYJDYJMZRV-UHFFFAOYSA-N
MW759.87 g/mol
LogP6.95
Rot. Bonds13

About 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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

1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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 (PubChem CID 139508282) has the molecular formula C41H48F3N7O4 and a molecular weight of 759.87 g/mol. Its IUPAC name is 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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.

Molecular Properties

Compound Name1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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
PubChem CID139508282
Molecular FormulaC41H48F3N7O4
Molecular Weight759.87 g/mol
Exact Mass759.37
IUPAC Name1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOCC5CC5)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C41H48F3N7O4/c1-4-28-20-30-36(37(54-25-41(42,43)44)35(28)34-26(3)6-9-32-31(34)21-45-48-32)46-39(55-29-10-14-49(15-11-29)18-19-53-22-27-7-8-27)47-38(30)50-16-12-40(13-17-50)23-51(24-40)33(52)5-2/h4-6,9,20-21,27,29H,1-2,7-8,10-19,22-25H2,3H3,(H,45,48)
InChIKeyCEKWNYJDYJMZRV-UHFFFAOYSA-N
XLogP6.95
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.87
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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?
The IUPAC name of 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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 139508282) is 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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.
What is the SMILES notation for 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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?
The canonical SMILES for 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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 is C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOCC5CC5)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1.
What is the InChIKey of 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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?
The InChIKey is CEKWNYJDYJMZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N7O4/c1-4-28-20-30-36(37(54-25-41(42,43)44)35(28)34-26(3)6-9-32-31(34)21-45-48-32)46-39(55-29-10-14-49(15-11-29)18-19-53-22-27-7-8-27)47-38(30)50-16-12-40(13-17-50)23-51(24-40)33(52)5-2/h4-6,9,20-21,27,29H,1-2,7-8,10-19,22-25H2,3H3,(H,45,48).
What are the key properties of 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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?
1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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 has a molecular weight of 759.87 g/mol, XLogP of 6.95, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-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 is sourced from PubChem (CID 139508282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).