methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate

C25H28N4O6S — CID 11699168

IUPACmethyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)c1
InChIInChI=1S/C25H28N4O6S/c1-25(2)14-27-23-22(30)20-10-19(6-7-21(20)28(23)15-25)36(32,33)29-8-4-5-17(29)13-35-18-9-16(11-26-12-18)24(31)34-3/h6-7,9-12,17H,4-5,8,13-15H2,1-3H3/t17-/m0/s1
InChIKeyZCPSUPOTPXXJTN-KRWDZBQOSA-N
MW512.59 g/mol
LogP2.54
Rot. Bonds6

About methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate

methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate (PubChem CID 11699168) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate
PubChem CID11699168
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC Namemethyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)c1
InChIInChI=1S/C25H28N4O6S/c1-25(2)14-27-23-22(30)20-10-19(6-7-21(20)28(23)15-25)36(32,33)29-8-4-5-17(29)13-35-18-9-16(11-26-12-18)24(31)34-3/h6-7,9-12,17H,4-5,8,13-15H2,1-3H3/t17-/m0/s1
InChIKeyZCPSUPOTPXXJTN-KRWDZBQOSA-N
XLogP2.54
TPSA118.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate with MolForge

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Related Compounds

8-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11639726
8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11634523
8-[(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11496771
3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11626641
8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11698804
3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 46226751
1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11647018
1-benzyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11576540
1-benzyl-5-[2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 68936208
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 18672067
methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 52505369
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate (CID 11699168) is methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate is COC(=O)c1cncc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)c1.
What is the InChIKey of methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate?
The InChIKey is ZCPSUPOTPXXJTN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-25(2)14-27-23-22(30)20-10-19(6-7-21(20)28(23)15-25)36(32,33)29-8-4-5-17(29)13-35-18-9-16(11-26-12-18)24(31)34-3/h6-7,9-12,17H,4-5,8,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate?
methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 11699168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).