(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

C26H33N5O3S — CID 54663293

IUPAC(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESCN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@H]3N2Cc2nccs2)CC1
InChIInChI=1S/C26H33N5O3S/c1-28-9-11-29(12-10-28)26(34)24-20(16-32)19-14-30-21(23(19)31(24)15-22-27-8-13-35-22)7-6-18(25(30)33)17-4-2-3-5-17/h4,6-8,13,19-20,23-24,32H,2-3,5,9-12,14-16H2,1H3/t19-,20-,23+,24-/m1/s1
InChIKeyUMVXYTNTSOCGOT-MYSJAJEPSA-N
MW495.65 g/mol
LogP1.81
Rot. Bonds5

About (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (PubChem CID 54663293) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
PubChem CID54663293
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESCN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@H]3N2Cc2nccs2)CC1
InChIInChI=1S/C26H33N5O3S/c1-28-9-11-29(12-10-28)26(34)24-20(16-32)19-14-30-21(23(19)31(24)15-22-27-8-13-35-22)7-6-18(25(30)33)17-4-2-3-5-17/h4,6-8,13,19-20,23-24,32H,2-3,5,9-12,14-16H2,1H3/t19-,20-,23+,24-/m1/s1
InChIKeyUMVXYTNTSOCGOT-MYSJAJEPSA-N
XLogP1.81
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one with MolForge

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Related Compounds

(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54664778
(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54664753
(2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54660867
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
methyl (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54661737
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-propyl-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663480
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-12-methylsulfonyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54662985
(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(2-cyclopropylacetyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664770
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664465
(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54662594
(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
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663568

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The IUPAC name of (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (CID 54663293) is (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.
What is the SMILES notation for (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The canonical SMILES for (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is CN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@H]3N2Cc2nccs2)CC1.
What is the InChIKey of (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The InChIKey is UMVXYTNTSOCGOT-MYSJAJEPSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-28-9-11-29(12-10-28)26(34)24-20(16-32)19-14-30-21(23(19)31(24)15-22-27-8-13-35-22)7-6-18(25(30)33)17-4-2-3-5-17/h4,6-8,13,19-20,23-24,32H,2-3,5,9-12,14-16H2,1H3/t19-,20-,23+,24-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one has a molecular weight of 495.65 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is sourced from PubChem (CID 54663293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).