3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea

C23H26N4O2 — CID 90148761

IUPAC3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
SMILESCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2N(C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C23H26N4O2/c1-23-10-11-26(2)20(12-16-6-9-18(28)13-19(16)23)21(23)27(3)22(29)25-17-7-4-15(14-24)5-8-17/h4-9,13,20-21,28H,10-12H2,1-3H3,(H,25,29)/t20?,21-,23-/m1/s1
InChIKeyAUURJDKBGHLXJS-CQQDSARBSA-N
MW390.49 g/mol
LogP3.31
Rot. Bonds2

About 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea

3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea (PubChem CID 90148761) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
PubChem CID90148761
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
SMILESCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2N(C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C23H26N4O2/c1-23-10-11-26(2)20(12-16-6-9-18(28)13-19(16)23)21(23)27(3)22(29)25-17-7-4-15(14-24)5-8-17/h4-9,13,20-21,28H,10-12H2,1-3H3,(H,25,29)/t20?,21-,23-/m1/s1
InChIKeyAUURJDKBGHLXJS-CQQDSARBSA-N
XLogP3.31
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea?
The IUPAC name of 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea (CID 90148761) is 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea?
The canonical SMILES for 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea is CN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2N(C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea?
The InChIKey is AUURJDKBGHLXJS-CQQDSARBSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-23-10-11-26(2)20(12-16-6-9-18(28)13-19(16)23)21(23)27(3)22(29)25-17-7-4-15(14-24)5-8-17/h4-9,13,20-21,28H,10-12H2,1-3H3,(H,25,29)/t20?,21-,23-/m1/s1.
What are the key properties of 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea?
3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea has a molecular weight of 390.49 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea is sourced from PubChem (CID 90148761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).