8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one

C20H25N3O4S — CID 11495091

IUPAC8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCC3)CN12
InChIInChI=1S/C20H25N3O4S/c1-27-11-14-4-2-9-23(14)28(25,26)15-5-6-17-16(10-15)18(24)19-21-12-20(7-3-8-20)13-22(17)19/h5-6,10,14H,2-4,7-9,11-13H2,1H3/t14-/m0/s1
InChIKeyRDAIHRWGDPRHRC-AWEZNQCLSA-N
MW403.50 g/mol
LogP2.07
Rot. Bonds4

About 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one

8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one (PubChem CID 11495091) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one.

Molecular Properties

Compound Name8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one
PubChem CID11495091
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCC3)CN12
InChIInChI=1S/C20H25N3O4S/c1-27-11-14-4-2-9-23(14)28(25,26)15-5-6-17-16(10-15)18(24)19-21-12-20(7-3-8-20)13-22(17)19/h5-6,10,14H,2-4,7-9,11-13H2,1H3/t14-/m0/s1
InChIKeyRDAIHRWGDPRHRC-AWEZNQCLSA-N
XLogP2.07
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one?
The IUPAC name of 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one (CID 11495091) is 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one.
What is the SMILES notation for 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one?
The canonical SMILES for 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one is COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCC3)CN12.
What is the InChIKey of 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one?
The InChIKey is RDAIHRWGDPRHRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-27-11-14-4-2-9-23(14)28(25,26)15-5-6-17-16(10-15)18(24)19-21-12-20(7-3-8-20)13-22(17)19/h5-6,10,14H,2-4,7-9,11-13H2,1H3/t14-/m0/s1.
What are the key properties of 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one?
8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one has a molecular weight of 403.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclobutane]-10-one is sourced from PubChem (CID 11495091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).