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

C22H29N3O4S — CID 11611743

IUPAC8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCCC3)CN12
InChIInChI=1S/C22H29N3O4S/c1-29-13-16-6-5-11-25(16)30(27,28)17-7-8-19-18(12-17)20(26)21-23-14-22(15-24(19)21)9-3-2-4-10-22/h7-8,12,16H,2-6,9-11,13-15H2,1H3/t16-/m0/s1
InChIKeyUMFUNPLMLVDNME-INIZCTEOSA-N
MW431.56 g/mol
LogP2.85
Rot. Bonds4

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

8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one (PubChem CID 11611743) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one
PubChem CID11611743
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCCC3)CN12
InChIInChI=1S/C22H29N3O4S/c1-29-13-16-6-5-11-25(16)30(27,28)17-7-8-19-18(12-17)20(26)21-23-14-22(15-24(19)21)9-3-2-4-10-22/h7-8,12,16H,2-6,9-11,13-15H2,1H3/t16-/m0/s1
InChIKeyUMFUNPLMLVDNME-INIZCTEOSA-N
XLogP2.85
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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'-cyclohexane]-10-one?
The IUPAC name of 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one (CID 11611743) is 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-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'-cyclohexane]-10-one?
The canonical SMILES for 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one is COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCCC3)CN12.
What is the InChIKey of 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one?
The InChIKey is UMFUNPLMLVDNME-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-29-13-16-6-5-11-25(16)30(27,28)17-7-8-19-18(12-17)20(26)21-23-14-22(15-24(19)21)9-3-2-4-10-22/h7-8,12,16H,2-6,9-11,13-15H2,1H3/t16-/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'-cyclohexane]-10-one?
8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one has a molecular weight of 431.56 g/mol, XLogP of 2.85, 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'-cyclohexane]-10-one is sourced from PubChem (CID 11611743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).