7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline

C26H24BrCl2N3O2 — CID 126638099

IUPAC7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline
SMILESCC1(C)O[C@@H]2C(CCc3ccc4cc(Br)c(Cl)nc4c3)CC(n3ccc4c(Cl)nccc43)[C@@H]2O1
InChIInChI=1S/C26H24BrCl2N3O2/c1-26(2)33-22-16(6-4-14-3-5-15-12-18(27)25(29)31-19(15)11-14)13-21(23(22)34-26)32-10-8-17-20(32)7-9-30-24(17)28/h3,5,7-12,16,21-23H,4,6,13H2,1-2H3/t16?,21?,22-,23+/m1/s1
InChIKeyDNMDYOXSRRAVBW-ZTTINXQESA-N
MW561.31 g/mol
LogP7.37
Rot. Bonds4

About 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline

7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline (PubChem CID 126638099) has the molecular formula C26H24BrCl2N3O2 and a molecular weight of 561.31 g/mol. Its IUPAC name is 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline.

Molecular Properties

Compound Name7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline
PubChem CID126638099
Molecular FormulaC26H24BrCl2N3O2
Molecular Weight561.31 g/mol
Exact Mass559.04
IUPAC Name7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline
SMILESCC1(C)O[C@@H]2C(CCc3ccc4cc(Br)c(Cl)nc4c3)CC(n3ccc4c(Cl)nccc43)[C@@H]2O1
InChIInChI=1S/C26H24BrCl2N3O2/c1-26(2)33-22-16(6-4-14-3-5-15-12-18(27)25(29)31-19(15)11-14)13-21(23(22)34-26)32-10-8-17-20(32)7-9-30-24(17)28/h3,5,7-12,16,21-23H,4,6,13H2,1-2H3/t16?,21?,22-,23+/m1/s1
InChIKeyDNMDYOXSRRAVBW-ZTTINXQESA-N
XLogP7.37
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.31
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline with MolForge

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Related Compounds

7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline
CID 140901725
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
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine
CID 160823830
7-[(3aS,4R,6S,6aR)-6-[2-(3-chloroquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126638012
7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]quinolin-2-amine
CID 178089050
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(cyclopropylmethyl)-3-fluoroquinolin-2-amine
CID 140901652
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane
CID 158940203
7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine
CID 126637246
7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine
CID 164710872
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane
CID 158753268
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane
CID 158606974
(3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 178088984

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline?
The IUPAC name of 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline (CID 126638099) is 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline.
What is the SMILES notation for 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline?
The canonical SMILES for 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline is CC1(C)O[C@@H]2C(CCc3ccc4cc(Br)c(Cl)nc4c3)CC(n3ccc4c(Cl)nccc43)[C@@H]2O1.
What is the InChIKey of 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline?
The InChIKey is DNMDYOXSRRAVBW-ZTTINXQESA-N. The full InChI is InChI=1S/C26H24BrCl2N3O2/c1-26(2)33-22-16(6-4-14-3-5-15-12-18(27)25(29)31-19(15)11-14)13-21(23(22)34-26)32-10-8-17-20(32)7-9-30-24(17)28/h3,5,7-12,16,21-23H,4,6,13H2,1-2H3/t16?,21?,22-,23+/m1/s1.
What are the key properties of 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline?
7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline has a molecular weight of 561.31 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline is sourced from PubChem (CID 126638099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).