[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate

C28H29ClN4O5 — CID 174224826

IUPAC[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate
SMILESC=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)cc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C28H29ClN4O5/c1-16-23(15-36-28(35)18-7-4-3-5-8-18)38-27(25(16)37-17(2)34)33-26-21(12-30-33)22(11-24(29)31-26)32-13-19-9-6-10-20(19)14-32/h3-5,7-8,11-12,19-20,23,25,27H,1,6,9-10,13-15H2,2H3/t19-,20+,23-,25-,27-/m1/s1
InChIKeyZAJHYZDPGVRRBB-PNYFPWBESA-N
MW537.02 g/mol
LogP4.56
Rot. Bonds6

About [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate

[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate (PubChem CID 174224826) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate
PubChem CID174224826
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC Name[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate
SMILESC=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)cc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C28H29ClN4O5/c1-16-23(15-36-28(35)18-7-4-3-5-8-18)38-27(25(16)37-17(2)34)33-26-21(12-30-33)22(11-24(29)31-26)32-13-19-9-6-10-20(19)14-32/h3-5,7-8,11-12,19-20,23,25,27H,1,6,9-10,13-15H2,2H3/t19-,20+,23-,25-,27-/m1/s1
InChIKeyZAJHYZDPGVRRBB-PNYFPWBESA-N
XLogP4.56
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate
CID 167190910
[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
CID 167191365
[(2S,4R,5R)-4-acetyloxy-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
CID 171471762
[(2S,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-methylideneoxolan-2-yl]methyl benzoate
CID 135428012
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 171471699
[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 149001701
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
(3-acetyloxyoxolan-2-yl)methyl benzoate
CID 142930577
[[(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]azetidin-1-yl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 174163462
[(2R,5S)-3-acetyl-5-benzoyloxy-1,3-thiazolidin-2-yl]methyl benzoate
CID 10385399
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate
CID 135462497

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate (CID 174224826) is [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate is C=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)cc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate?
The InChIKey is ZAJHYZDPGVRRBB-PNYFPWBESA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-16-23(15-36-28(35)18-7-4-3-5-8-18)38-27(25(16)37-17(2)34)33-26-21(12-30-33)22(11-24(29)31-26)32-13-19-9-6-10-20(19)14-32/h3-5,7-8,11-12,19-20,23,25,27H,1,6,9-10,13-15H2,2H3/t19-,20+,23-,25-,27-/m1/s1.
What are the key properties of [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate?
[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate has a molecular weight of 537.02 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 174224826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).