4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one

C27H35FN6O3 — CID 138594293

IUPAC4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCC(Oc2ccc(F)c3c2N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1
InChIInChI=1S/C27H35FN6O3/c1-31-13-8-17(9-14-31)37-20-7-6-19(28)21-22(20)33(3)25(36)27(21)10-15-34(16-11-27)26-29-23-18(24(35)30-26)5-4-12-32(23)2/h6-7,17H,4-5,8-16H2,1-3H3,(H,29,30,35)
InChIKeyQMDXRDQVOGLBCU-UHFFFAOYSA-N
MW510.61 g/mol
LogP2.28
Rot. Bonds3

About 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one

4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594293) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one
PubChem CID138594293
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCC(Oc2ccc(F)c3c2N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1
InChIInChI=1S/C27H35FN6O3/c1-31-13-8-17(9-14-31)37-20-7-6-19(28)21-22(20)33(3)25(36)27(21)10-15-34(16-11-27)26-29-23-18(24(35)30-26)5-4-12-32(23)2/h6-7,17H,4-5,8-16H2,1-3H3,(H,29,30,35)
InChIKeyQMDXRDQVOGLBCU-UHFFFAOYSA-N
XLogP2.28
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one (CID 138594293) is 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one is CN1CCC(Oc2ccc(F)c3c2N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1.
What is the InChIKey of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one?
The InChIKey is QMDXRDQVOGLBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-31-13-8-17(9-14-31)37-20-7-6-19(28)21-22(20)33(3)25(36)27(21)10-15-34(16-11-27)26-29-23-18(24(35)30-26)5-4-12-32(23)2/h6-7,17H,4-5,8-16H2,1-3H3,(H,29,30,35).
What are the key properties of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one?
4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one has a molecular weight of 510.61 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).