7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid

C57H63BrN8O8 — CID 162077974

IUPAC7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid
SMILESBrc1ccc2cccnc2c1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccc3cccnc3c2)C1.O=C(O)[C@@H]1CCN(c2ccc3cccnc3c2)C1.O=C(O)[C@@H]1CCNC1
InChIInChI=1S/C29H34N4O4.C14H14N2O2.C9H6BrN.C5H9NO2/c34-28(21-6-8-26-27(16-21)37-15-14-36-26)25(19-32-11-1-2-12-32)31-29(35)22-9-13-33(18-22)23-7-5-20-4-3-10-30-24(20)17-23;17-14(18)11-5-7-16(9-11)12-4-3-10-2-1-6-15-13(10)8-12;10-8-4-3-7-2-1-5-11-9(7)6-8;7-5(8)4-1-2-6-3-4/h3-8,10,16-17,22,25,28,34H,1-2,9,11-15,18-19H2,(H,31,35);1-4,6,8,11H,5,7,9H2,(H,17,18);1-6H;4,6H,1-3H2,(H,7,8)/t22-,25-,28-;11-;;4-/m11.1/s1
InChIKeyZBYMFUUEQLNQAQ-WAUOYZHASA-N
MW1068.08 g/mol
LogP7.97
Rot. Bonds10

About 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid

7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid (PubChem CID 162077974) has the molecular formula C57H63BrN8O8 and a molecular weight of 1068.08 g/mol. Its IUPAC name is 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid
PubChem CID162077974
Molecular FormulaC57H63BrN8O8
Molecular Weight1068.08 g/mol
Exact Mass1066.40
IUPAC Name7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid
SMILESBrc1ccc2cccnc2c1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccc3cccnc3c2)C1.O=C(O)[C@@H]1CCN(c2ccc3cccnc3c2)C1.O=C(O)[C@@H]1CCNC1
InChIInChI=1S/C29H34N4O4.C14H14N2O2.C9H6BrN.C5H9NO2/c34-28(21-6-8-26-27(16-21)37-15-14-36-26)25(19-32-11-1-2-12-32)31-29(35)22-9-13-33(18-22)23-7-5-20-4-3-10-30-24(20)17-23;17-14(18)11-5-7-16(9-11)12-4-3-10-2-1-6-15-13(10)8-12;10-8-4-3-7-2-1-5-11-9(7)6-8;7-5(8)4-1-2-6-3-4/h3-8,10,16-17,22,25,28,34H,1-2,9,11-15,18-19H2,(H,31,35);1-4,6,8,11H,5,7,9H2,(H,17,18);1-6H;4,6H,1-3H2,(H,7,8)/t22-,25-,28-;11-;;4-/m11.1/s1
InChIKeyZBYMFUUEQLNQAQ-WAUOYZHASA-N
XLogP7.97
TPSA202.81 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.08
LogP ≤ 57.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide
CID 122555732
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide
CID 122555733
[6-[3-[[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate
CID 123280426
(3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide
CID 134279722
4-bromo-2-cyclopropyloxypyridine;4-bromo-2-fluoropyridine;1-(2-cyclopropyloxy-4-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(2-cyclopropyloxy-4-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(2-cyclopropyloxy-4-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;1-(2-cyclopropyloxy-4-pyridinyl)pyrrolidine-3-carboxylic acid;methane
CID 157095636
6-bromo-1-methylindazole;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide;1-(1-methylindazol-6-yl)pyrrolidine-3-carboxylic acid
CID 157210369
6-bromo-1H-isoindole;bis(6-bromo-1-methylindazole);6-bromo-2-methylindazole;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide;(3R)-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxylic acid
CID 159143320
3-bromo-1,5-naphthyridine;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide;1,5-naphthyridine;1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxylic acid
CID 159708914
4-bromo-2-cyclopropyloxypyridine;4-bromo-2-fluoropyridine;1-(2-cyclopropyloxy-4-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(2-cyclopropyloxy-4-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(2-cyclopropyloxy-4-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;1-(2-cyclopropyloxy-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 160463416
2-bromoquinoline;(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide;1-quinolin-2-ylpyrrolidine-3-carboxylic acid
CID 161200117
5-bromo-2-cyclopropyloxypyridine;5-bromo-2-fluoropyridine;(3R)-1-(6-cyclopropyloxy-3-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(6-cyclopropyloxy-3-pyridinyl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;1-(6-cyclopropyloxy-3-pyridinyl)pyrrolidine-3-carboxylic acid
CID 161889746
(3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide;3-bromo-1,5-naphthyridine;(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide;1,5-naphthyridine;1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxylic acid
CID 161993076

Frequently Asked Questions

What is the IUPAC name of 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid (CID 162077974) is 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid is Brc1ccc2cccnc2c1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccc3cccnc3c2)C1.O=C(O)[C@@H]1CCN(c2ccc3cccnc3c2)C1.O=C(O)[C@@H]1CCNC1.
What is the InChIKey of 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ZBYMFUUEQLNQAQ-WAUOYZHASA-N. The full InChI is InChI=1S/C29H34N4O4.C14H14N2O2.C9H6BrN.C5H9NO2/c34-28(21-6-8-26-27(16-21)37-15-14-36-26)25(19-32-11-1-2-12-32)31-29(35)22-9-13-33(18-22)23-7-5-20-4-3-10-30-24(20)17-23;17-14(18)11-5-7-16(9-11)12-4-3-10-2-1-6-15-13(10)8-12;10-8-4-3-7-2-1-5-11-9(7)6-8;7-5(8)4-1-2-6-3-4/h3-8,10,16-17,22,25,28,34H,1-2,9,11-15,18-19H2,(H,31,35);1-4,6,8,11H,5,7,9H2,(H,17,18);1-6H;4,6H,1-3H2,(H,7,8)/t22-,25-,28-;11-;;4-/m11.1/s1.
What are the key properties of 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid?
7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid has a molecular weight of 1068.08 g/mol, XLogP of 7.97, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromoquinoline;(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-7-ylpyrrolidine-3-carboxamide;(3R)-pyrrolidine-3-carboxylic acid;(3R)-1-quinolin-7-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162077974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).