(2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol

C25H23ClN4O3 — CID 163362951

IUPAC(2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol
SMILESCOC(C)Cc1nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c32)[nH]1
InChIInChI=1S/C25H23ClN4O3/c1-14(32-2)10-21-29-20-13-28-25-22(23(20)30-21)18(12-27-25)24(31)17-9-8-16(11-19(17)26)33-15-6-4-3-5-7-15/h3-9,11-14,24,31H,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQCYOBMMRAHLDLK-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.54
Rot. Bonds7

About (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol

(2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol (PubChem CID 163362951) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol
PubChem CID163362951
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol
SMILESCOC(C)Cc1nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c32)[nH]1
InChIInChI=1S/C25H23ClN4O3/c1-14(32-2)10-21-29-20-13-28-25-22(23(20)30-21)18(12-27-25)24(31)17-9-8-16(11-19(17)26)33-15-6-4-3-5-7-15/h3-9,11-14,24,31H,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQCYOBMMRAHLDLK-UHFFFAOYSA-N
XLogP5.54
TPSA96.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol (CID 163362951) is (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol is COC(C)Cc1nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c32)[nH]1.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol?
The InChIKey is QCYOBMMRAHLDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-14(32-2)10-21-29-20-13-28-25-22(23(20)30-21)18(12-27-25)24(31)17-9-8-16(11-19(17)26)33-15-6-4-3-5-7-15/h3-9,11-14,24,31H,10H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol?
(2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol has a molecular weight of 462.94 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-phenoxyphenyl)-[4-(2-methoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanol is sourced from PubChem (CID 163362951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).