5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one

C40H49N7O5 — CID 166567423

IUPAC5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC)c(-c5c(C)ccc6nc[nH]c(=O)c56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C40H49N7O5/c1-5-31(48)47-22-40(23-47)13-17-46(18-14-40)37-29-21-28(26-8-9-26)33(32-25(3)7-10-30-34(32)38(49)42-24-41-30)36(51-6-2)35(29)43-39(44-37)52-27-11-15-45(16-12-27)19-20-50-4/h5,7,10,21,24,26-27H,1,6,8-9,11-20,22-23H2,2-4H3,(H,41,42,49)
InChIKeyCPGLDTOBLZTQOU-UHFFFAOYSA-N
MW707.88 g/mol
LogP5.22
Rot. Bonds11

About 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one

5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one (PubChem CID 166567423) has the molecular formula C40H49N7O5 and a molecular weight of 707.88 g/mol. Its IUPAC name is 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one
PubChem CID166567423
Molecular FormulaC40H49N7O5
Molecular Weight707.88 g/mol
Exact Mass707.38
IUPAC Name5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC)c(-c5c(C)ccc6nc[nH]c(=O)c56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C40H49N7O5/c1-5-31(48)47-22-40(23-47)13-17-46(18-14-40)37-29-21-28(26-8-9-26)33(32-25(3)7-10-30-34(32)38(49)42-24-41-30)36(51-6-2)35(29)43-39(44-37)52-27-11-15-45(16-12-27)19-20-50-4/h5,7,10,21,24,26-27H,1,6,8-9,11-20,22-23H2,2-4H3,(H,41,42,49)
InChIKeyCPGLDTOBLZTQOU-UHFFFAOYSA-N
XLogP5.22
TPSA126.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.88
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one?
The IUPAC name of 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one (CID 166567423) is 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one?
The canonical SMILES for 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one is C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC)c(-c5c(C)ccc6nc[nH]c(=O)c56)c(C5CC5)cc34)CC2)C1.
What is the InChIKey of 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one?
The InChIKey is CPGLDTOBLZTQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N7O5/c1-5-31(48)47-22-40(23-47)13-17-46(18-14-40)37-29-21-28(26-8-9-26)33(32-25(3)7-10-30-34(32)38(49)42-24-41-30)36(51-6-2)35(29)43-39(44-37)52-27-11-15-45(16-12-27)19-20-50-4/h5,7,10,21,24,26-27H,1,6,8-9,11-20,22-23H2,2-4H3,(H,41,42,49).
What are the key properties of 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one?
5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one has a molecular weight of 707.88 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-cyclopropyl-8-ethoxy-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-7-yl]-6-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 166567423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).