N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide

C26H26BrN3O2 — CID 102308924

IUPACN-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide
SMILESCCC12CN3CCC1CC3[C@H](c1ccnc3ccc(C(=O)Nc4ccc(Br)cc4)cc13)O2
InChIInChI=1S/C26H26BrN3O2/c1-2-26-15-30-12-10-17(26)14-23(30)24(32-26)20-9-11-28-22-8-3-16(13-21(20)22)25(31)29-19-6-4-18(27)5-7-19/h3-9,11,13,17,23-24H,2,10,12,14-15H2,1H3,(H,29,31)/t17?,23?,24-,26?/m0/s1
InChIKeyDUBBOVQBJFASFO-FZLQYNOXSA-N
MW492.42 g/mol
LogP5.56
Rot. Bonds4

About N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide

N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide (PubChem CID 102308924) has the molecular formula C26H26BrN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide
PubChem CID102308924
Molecular FormulaC26H26BrN3O2
Molecular Weight492.42 g/mol
Exact Mass491.12
IUPAC NameN-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide
SMILESCCC12CN3CCC1CC3[C@H](c1ccnc3ccc(C(=O)Nc4ccc(Br)cc4)cc13)O2
InChIInChI=1S/C26H26BrN3O2/c1-2-26-15-30-12-10-17(26)14-23(30)24(32-26)20-9-11-28-22-8-3-16(13-21(20)22)25(31)29-19-6-4-18(27)5-7-19/h3-9,11,13,17,23-24H,2,10,12,14-15H2,1H3,(H,29,31)/t17?,23?,24-,26?/m0/s1
InChIKeyDUBBOVQBJFASFO-FZLQYNOXSA-N
XLogP5.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid
CID 54770528
(3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
CID 102587230
N-(4-bromophenyl)-2-(cyclohexylamino)pyridine-4-carboxamide
CID 109166358
N-(4-bromophenyl)-2-(dipropylamino)pyridine-4-carboxamide
CID 109175913
N-(4-bromophenyl)-3-(dimethylamino)benzamide
CID 690521
N-(4-bromophenyl)-2-hydrazinylpyridine-4-carboxamide
CID 62247582
4-N-(4-bromophenyl)-2-N-propylpyridine-2,4-dicarboxamide
CID 109077938
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]quinoxaline-6-carboxamide
CID 131913221
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
N-(4-bromophenyl)-3-(2-ethylbutanoylamino)benzamide
CID 1241654
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide (CID 102308924) is N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide is CCC12CN3CCC1CC3[C@H](c1ccnc3ccc(C(=O)Nc4ccc(Br)cc4)cc13)O2.
What is the InChIKey of N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide?
The InChIKey is DUBBOVQBJFASFO-FZLQYNOXSA-N. The full InChI is InChI=1S/C26H26BrN3O2/c1-2-26-15-30-12-10-17(26)14-23(30)24(32-26)20-9-11-28-22-8-3-16(13-21(20)22)25(31)29-19-6-4-18(27)5-7-19/h3-9,11,13,17,23-24H,2,10,12,14-15H2,1H3,(H,29,31)/t17?,23?,24-,26?/m0/s1.
What are the key properties of N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide?
N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide has a molecular weight of 492.42 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[(5S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxamide is sourced from PubChem (CID 102308924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).