1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone

C19H20BrN3O2 — CID 54664929

IUPAC1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21
InChIInChI=1S/C19H20BrN3O2/c20-13-1-2-16-15(10-13)19-14(17(11-24)22-16)5-8-23(19)18(25)9-12-3-6-21-7-4-12/h1-4,6-7,10,14,17,19,22,24H,5,8-9,11H2/t14-,17+,19-/m1/s1
InChIKeySMISTCVGXCUIKS-DKSSEZFCSA-N
MW402.29 g/mol
LogP2.76
Rot. Bonds3

About 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone

1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 54664929) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone
PubChem CID54664929
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21
InChIInChI=1S/C19H20BrN3O2/c20-13-1-2-16-15(10-13)19-14(17(11-24)22-16)5-8-23(19)18(25)9-12-3-6-21-7-4-12/h1-4,6-7,10,14,17,19,22,24H,5,8-9,11H2/t14-,17+,19-/m1/s1
InChIKeySMISTCVGXCUIKS-DKSSEZFCSA-N
XLogP2.76
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone with MolForge

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Related Compounds

[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone
CID 54666214
3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665255
1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666187
1-[(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666036
1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one
CID 54665710
[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664902
1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665076
1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665075
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone
CID 54665385
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
CID 54665562
(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid
CID 139432917
1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one
CID 158199358

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone (CID 54664929) is 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21.
What is the InChIKey of 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is SMISTCVGXCUIKS-DKSSEZFCSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c20-13-1-2-16-15(10-13)19-14(17(11-24)22-16)5-8-23(19)18(25)9-12-3-6-21-7-4-12/h1-4,6-7,10,14,17,19,22,24H,5,8-9,11H2/t14-,17+,19-/m1/s1.
What are the key properties of 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone?
1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 402.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 54664929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).