7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline

C25H22Cl4N4O2 — CID 126638360

IUPAC7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline
SMILESCC1(C)O[C@@H]2[C@@H](CCc3ccc4cc(Cl)c(Cl)nc4c3)C[C@@H](n3ccc4c(Cl)nc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C25H22Cl4N4O2/c1-25(2)34-19-14(6-4-12-3-5-13-10-16(26)22(28)30-17(13)9-12)11-18(20(19)35-25)33-8-7-15-21(27)31-24(29)32-23(15)33/h3,5,7-10,14,18-20H,4,6,11H2,1-2H3/t14-,18+,19+,20-/m0/s1
InChIKeyZWYZVCLIGJYANE-PSAKCFHXSA-N
MW552.29 g/mol
LogP7.31
Rot. Bonds4

About 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline

7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline (PubChem CID 126638360) has the molecular formula C25H22Cl4N4O2 and a molecular weight of 552.29 g/mol. Its IUPAC name is 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline.

Molecular Properties

Compound Name7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline
PubChem CID126638360
Molecular FormulaC25H22Cl4N4O2
Molecular Weight552.29 g/mol
Exact Mass550.05
IUPAC Name7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline
SMILESCC1(C)O[C@@H]2[C@@H](CCc3ccc4cc(Cl)c(Cl)nc4c3)C[C@@H](n3ccc4c(Cl)nc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C25H22Cl4N4O2/c1-25(2)34-19-14(6-4-12-3-5-13-10-16(26)22(28)30-17(13)9-12)11-18(20(19)35-25)33-8-7-15-21(27)31-24(29)32-23(15)33/h3,5,7-10,14,18-20H,4,6,11H2,1-2H3/t14-,18+,19+,20-/m0/s1
InChIKeyZWYZVCLIGJYANE-PSAKCFHXSA-N
XLogP7.31
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.29
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline?
The IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline (CID 126638360) is 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline.
What is the SMILES notation for 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline?
The canonical SMILES for 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline is CC1(C)O[C@@H]2[C@@H](CCc3ccc4cc(Cl)c(Cl)nc4c3)C[C@@H](n3ccc4c(Cl)nc(Cl)nc43)[C@@H]2O1.
What is the InChIKey of 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline?
The InChIKey is ZWYZVCLIGJYANE-PSAKCFHXSA-N. The full InChI is InChI=1S/C25H22Cl4N4O2/c1-25(2)34-19-14(6-4-12-3-5-13-10-16(26)22(28)30-17(13)9-12)11-18(20(19)35-25)33-8-7-15-21(27)31-24(29)32-23(15)33/h3,5,7-10,14,18-20H,4,6,11H2,1-2H3/t14-,18+,19+,20-/m0/s1.
What are the key properties of 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline?
7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline has a molecular weight of 552.29 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline is sourced from PubChem (CID 126638360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).