4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

C25H33ClN6O3 — CID 138594455

IUPAC4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN(C)CCOc1cc(Cl)c2c(c1)N(C)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
InChIInChI=1S/C25H33ClN6O3/c1-29(2)12-13-35-16-14-18(26)20-19(15-16)31(4)23(34)25(20)7-10-32(11-8-25)24-27-21-17(22(33)28-24)6-5-9-30(21)3/h14-15H,5-13H2,1-4H3,(H,27,28,33)
InChIKeySWRMEAIEIVBECE-UHFFFAOYSA-N
MW501.03 g/mol
LogP2.26
Rot. Bonds5

About 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594455) has the molecular formula C25H33ClN6O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID138594455
Molecular FormulaC25H33ClN6O3
Molecular Weight501.03 g/mol
Exact Mass500.23
IUPAC Name4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN(C)CCOc1cc(Cl)c2c(c1)N(C)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
InChIInChI=1S/C25H33ClN6O3/c1-29(2)12-13-35-16-14-18(26)20-19(15-16)31(4)23(34)25(20)7-10-32(11-8-25)24-27-21-17(22(33)28-24)6-5-9-30(21)3/h14-15H,5-13H2,1-4H3,(H,27,28,33)
InChIKeySWRMEAIEIVBECE-UHFFFAOYSA-N
XLogP2.26
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 138594455) is 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is CN(C)CCOc1cc(Cl)c2c(c1)N(C)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1.
What is the InChIKey of 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is SWRMEAIEIVBECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O3/c1-29(2)12-13-35-16-14-18(26)20-19(15-16)31(4)23(34)25(20)7-10-32(11-8-25)24-27-21-17(22(33)28-24)6-5-9-30(21)3/h14-15H,5-13H2,1-4H3,(H,27,28,33).
What are the key properties of 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 501.03 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).