6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C28H37N5O3 — CID 138594477

IUPAC6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN1CCC(CN(C)c2ccc3c(c2)C(=O)OC32CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)CC1
InChIInChI=1S/C28H37N5O3/c1-31-13-9-19(10-14-31)18-32(2)20-7-8-23-22(17-20)26(35)36-28(23)11-15-33(16-12-28)27-29-24-6-4-3-5-21(24)25(34)30-27/h7-8,17,19H,3-6,9-16,18H2,1-2H3,(H,29,30,34)
InChIKeyXLIPYYZNGBHROL-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.09
Rot. Bonds4

About 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138594477) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138594477
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN1CCC(CN(C)c2ccc3c(c2)C(=O)OC32CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)CC1
InChIInChI=1S/C28H37N5O3/c1-31-13-9-19(10-14-31)18-32(2)20-7-8-23-22(17-20)26(35)36-28(23)11-15-33(16-12-28)27-29-24-6-4-3-5-21(24)25(34)30-27/h7-8,17,19H,3-6,9-16,18H2,1-2H3,(H,29,30,34)
InChIKeyXLIPYYZNGBHROL-UHFFFAOYSA-N
XLogP3.09
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138594477) is 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is CN1CCC(CN(C)c2ccc3c(c2)C(=O)OC32CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)CC1.
What is the InChIKey of 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is XLIPYYZNGBHROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-31-13-9-19(10-14-31)18-32(2)20-7-8-23-22(17-20)26(35)36-28(23)11-15-33(16-12-28)27-29-24-6-4-3-5-21(24)25(34)30-27/h7-8,17,19H,3-6,9-16,18H2,1-2H3,(H,29,30,34).
What are the key properties of 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 491.64 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 138594477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).