methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

C22H24N4O5 — CID 54662503

IUPACmethyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)C1CCC1
InChIInChI=1S/C22H24N4O5/c1-31-22(30)19-16(10-27)15-9-25-17(18(15)26(19)20(28)12-3-2-4-12)6-5-14(21(25)29)13-7-23-11-24-8-13/h5-8,11-12,15-16,18-19,27H,2-4,9-10H2,1H3/t15-,16-,18+,19-/m0/s1
InChIKeyVNLVOILSLSUACE-DKKFBQAASA-N
MW424.46 g/mol
LogP0.77
Rot. Bonds4

About methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate (PubChem CID 54662503) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
PubChem CID54662503
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namemethyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)C1CCC1
InChIInChI=1S/C22H24N4O5/c1-31-22(30)19-16(10-27)15-9-25-17(18(15)26(19)20(28)12-3-2-4-12)6-5-14(21(25)29)13-7-23-11-24-8-13/h5-8,11-12,15-16,18-19,27H,2-4,9-10H2,1H3/t15-,16-,18+,19-/m0/s1
InChIKeyVNLVOILSLSUACE-DKKFBQAASA-N
XLogP0.77
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,3aS,9bS)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54662502
methyl (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54664251
(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662274
(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661003
methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54662299
methyl (2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663054
(2R,3R,3aS,9bS)-N-cyclohexyl-1-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663327
(2S,3S,3aR,9bR)-N-cyclobutyl-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-1-(oxane-4-carbonyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661673
(1R,9R)-11-(cyclohexanecarbonyl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162804078
methyl (2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54662485
(1S,9R,10R,11R)-11-N-ethyl-10-(hydroxymethyl)-6-oxo-12-N-phenyl-5-pyrimidin-5-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664062
(2R,3R,3aS,9bS)-N-cyclopentyl-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662779

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
The IUPAC name of methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate (CID 54662503) is methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate is COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1C(=O)C1CCC1.
What is the InChIKey of methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
The InChIKey is VNLVOILSLSUACE-DKKFBQAASA-N. The full InChI is InChI=1S/C22H24N4O5/c1-31-22(30)19-16(10-27)15-9-25-17(18(15)26(19)20(28)12-3-2-4-12)6-5-14(21(25)29)13-7-23-11-24-8-13/h5-8,11-12,15-16,18-19,27H,2-4,9-10H2,1H3/t15-,16-,18+,19-/m0/s1.
What are the key properties of methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate is sourced from PubChem (CID 54662503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).