3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one

C23H26N4O4S — CID 11626641

IUPAC3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one
SMILESCC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccn4)ccc3N2C1
InChIInChI=1S/C23H26N4O4S/c1-23(2)14-25-22-21(28)18-12-17(8-9-19(18)26(22)15-23)32(29,30)27-11-5-6-16(27)13-31-20-7-3-4-10-24-20/h3-4,7-10,12,16H,5-6,11,13-15H2,1-2H3/t16-/m0/s1
InChIKeyIHEFRQSNOSPZER-INIZCTEOSA-N
MW454.55 g/mol
LogP2.75
Rot. Bonds5

About 3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one

3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one (PubChem CID 11626641) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one.

Molecular Properties

Compound Name3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one
PubChem CID11626641
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one
SMILESCC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccn4)ccc3N2C1
InChIInChI=1S/C23H26N4O4S/c1-23(2)14-25-22-21(28)18-12-17(8-9-19(18)26(22)15-23)32(29,30)27-11-5-6-16(27)13-31-20-7-3-4-10-24-20/h3-4,7-10,12,16H,5-6,11,13-15H2,1-2H3/t16-/m0/s1
InChIKeyIHEFRQSNOSPZER-INIZCTEOSA-N
XLogP2.75
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
The IUPAC name of 3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one (CID 11626641) is 3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one.
What is the SMILES notation for 3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
The canonical SMILES for 3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one is CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccn4)ccc3N2C1.
What is the InChIKey of 3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
The InChIKey is IHEFRQSNOSPZER-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-23(2)14-25-22-21(28)18-12-17(8-9-19(18)26(22)15-23)32(29,30)27-11-5-6-16(27)13-31-20-7-3-4-10-24-20/h3-4,7-10,12,16H,5-6,11,13-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one has a molecular weight of 454.55 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one is sourced from PubChem (CID 11626641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).