methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate

C26H25ClN4O5 — CID 155315071

IUPACmethyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2ccc(CC[C@H]3O[C@@H](n4ccc5c(Cl)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)cc2n1
InChIInChI=1S/C26H25ClN4O5/c1-26(2)35-20-19(9-5-14-4-6-15-7-8-17(25(32)33-3)30-18(15)12-14)34-24(21(20)36-26)31-11-10-16-22(27)28-13-29-23(16)31/h4,6-8,10-13,19-21,24H,5,9H2,1-3H3/t19-,20-,21-,24-/m1/s1
InChIKeyGYDKXIBYMZNELG-GECPAALWSA-N
MW508.96 g/mol
LogP4.47
Rot. Bonds5

About methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate

methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate (PubChem CID 155315071) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate
PubChem CID155315071
Molecular FormulaC26H25ClN4O5
Molecular Weight508.96 g/mol
Exact Mass508.15
IUPAC Namemethyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2ccc(CC[C@H]3O[C@@H](n4ccc5c(Cl)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)cc2n1
InChIInChI=1S/C26H25ClN4O5/c1-26(2)35-20-19(9-5-14-4-6-15-7-8-17(25(32)33-3)30-18(15)12-14)34-24(21(20)36-26)31-11-10-16-22(27)28-13-29-23(16)31/h4,6-8,10-13,19-21,24H,5,9H2,1-3H3/t19-,20-,21-,24-/m1/s1
InChIKeyGYDKXIBYMZNELG-GECPAALWSA-N
XLogP4.47
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate?
The IUPAC name of methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate (CID 155315071) is methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate?
The canonical SMILES for methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate is COC(=O)c1ccc2ccc(CC[C@H]3O[C@@H](n4ccc5c(Cl)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)cc2n1.
What is the InChIKey of methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate?
The InChIKey is GYDKXIBYMZNELG-GECPAALWSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c1-26(2)35-20-19(9-5-14-4-6-15-7-8-17(25(32)33-3)30-18(15)12-14)34-24(21(20)36-26)31-11-10-16-22(27)28-13-29-23(16)31/h4,6-8,10-13,19-21,24H,5,9H2,1-3H3/t19-,20-,21-,24-/m1/s1.
What are the key properties of methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate?
methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate has a molecular weight of 508.96 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate is sourced from PubChem (CID 155315071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).