1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea

C24H26N4O — CID 16749139

IUPAC1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C24H26N4O/c29-24(27-23-6-1-3-18-16-25-14-13-22(18)23)26-15-17-7-9-21(10-8-17)28-19-4-2-5-20(28)12-11-19/h1,3,6-10,13-14,16,19-20H,2,4-5,11-12,15H2,(H2,26,27,29)/t19-,20+
InChIKeyYDGZMSIQYPEYKM-BGYRXZFFSA-N
MW386.50 g/mol
LogP5.08
Rot. Bonds4

About 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 16749139) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID16749139
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C24H26N4O/c29-24(27-23-6-1-3-18-16-25-14-13-22(18)23)26-15-17-7-9-21(10-8-17)28-19-4-2-5-20(28)12-11-19/h1,3,6-10,13-14,16,19-20H,2,4-5,11-12,15H2,(H2,26,27,29)/t19-,20+
InChIKeyYDGZMSIQYPEYKM-BGYRXZFFSA-N
XLogP5.08
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea with MolForge

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Related Compounds

Terguride
CID 443951
PF-750
CID 25154868
1,3-Di-6-quinolylurea
CID 68281
2-Pyridin-3-yl-2,3-dihydro-1H-perimidine
CID 256661
A-425619
CID 8068410
Sgc707
CID 90642938
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549276
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549466
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549650
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549652
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 68313317

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea (CID 16749139) is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea is O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1)Nc1cccc2cnccc12.
What is the InChIKey of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is YDGZMSIQYPEYKM-BGYRXZFFSA-N. The full InChI is InChI=1S/C24H26N4O/c29-24(27-23-6-1-3-18-16-25-14-13-22(18)23)26-15-17-7-9-21(10-8-17)28-19-4-2-5-20(28)12-11-19/h1,3,6-10,13-14,16,19-20H,2,4-5,11-12,15H2,(H2,26,27,29)/t19-,20+.
What are the key properties of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 386.50 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 16749139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).