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

C22H30N4O4S — CID 11590421

IUPAC3,3-dimethyl-8-[(2S)-2-(morpholin-4-ylmethyl)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]4CN4CCOCC4)ccc3N2C1
InChIInChI=1S/C22H30N4O4S/c1-22(2)14-23-21-20(27)18-12-17(5-6-19(18)25(21)15-22)31(28,29)26-7-3-4-16(26)13-24-8-10-30-11-9-24/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3/t16-/m0/s1
InChIKeyACXTUARFTVNZFA-INIZCTEOSA-N
MW446.57 g/mol
LogP1.61
Rot. Bonds4

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

3,3-dimethyl-8-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one (PubChem CID 11590421) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3,3-dimethyl-8-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one.

Molecular Properties

Compound Name3,3-dimethyl-8-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one
PubChem CID11590421
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name3,3-dimethyl-8-[(2S)-2-(morpholin-4-ylmethyl)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]4CN4CCOCC4)ccc3N2C1
InChIInChI=1S/C22H30N4O4S/c1-22(2)14-23-21-20(27)18-12-17(5-6-19(18)25(21)15-22)31(28,29)26-7-3-4-16(26)13-24-8-10-30-11-9-24/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3/t16-/m0/s1
InChIKeyACXTUARFTVNZFA-INIZCTEOSA-N
XLogP1.61
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.61
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-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
The IUPAC name of 3,3-dimethyl-8-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one (CID 11590421) is 3,3-dimethyl-8-[(2S)-2-(morpholin-4-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-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
The canonical SMILES for 3,3-dimethyl-8-[(2S)-2-(morpholin-4-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]4CN4CCOCC4)ccc3N2C1.
What is the InChIKey of 3,3-dimethyl-8-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
The InChIKey is ACXTUARFTVNZFA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-22(2)14-23-21-20(27)18-12-17(5-6-19(18)25(21)15-22)31(28,29)26-7-3-4-16(26)13-24-8-10-30-11-9-24/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 3,3-dimethyl-8-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
3,3-dimethyl-8-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one has a molecular weight of 446.57 g/mol, XLogP of 1.61, 4 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-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one is sourced from PubChem (CID 11590421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).