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

C22H31N5O3S — CID 46226751

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

3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one (PubChem CID 46226751) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one
• PubChem CID: 46226751
• Molecular Formula: C22H31N5O3S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.21
• IUPAC Name: 3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one
• SMILES: CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CN4CCNCC4)ccc3N2C1
• InChI: InChI=1S/C22H31N5O3S/c1-22(2)14-24-21-20(28)18-12-17(5-6-19(18)26(21)15-22)31(29,30)27-9-3-4-16(27)13-25-10-7-23-8-11-25/h5-6,12,16,23H,3-4,7-11,13-15H2,1-2H3/t16-/m0/s1
• InChIKey: ZNHIRXDMZQBJSF-INIZCTEOSA-N
• XLogP: 1.19
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?

The IUPAC name of 3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one (CID 46226751) is 3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?

The canonical SMILES for 3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)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]4CN4CCNCC4)ccc3N2C1.

What is the InChIKey of 3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?

The InChIKey is ZNHIRXDMZQBJSF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-22(2)14-24-21-20(28)18-12-17(5-6-19(18)26(21)15-22)31(29,30)27-9-3-4-16(27)13-25-10-7-23-8-11-25/h5-6,12,16,23H,3-4,7-11,13-15H2,1-2H3/t16-/m0/s1.

What are the key properties of 3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?

3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one has a molecular weight of 445.59 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one is sourced from PubChem (CID 46226751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).