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

C27H25ClN4O3 — CID 163363135

IUPAC4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol
SMILESOC1CCC(c2nc3c(cnc4[nH]cc(C(O)c5ccc(Oc6ccccc6)cc5Cl)c43)[nH]2)CC1
InChIInChI=1S/C27H25ClN4O3/c28-21-12-18(35-17-4-2-1-3-5-17)10-11-19(21)25(34)20-13-29-27-23(20)24-22(14-30-27)31-26(32-24)15-6-8-16(33)9-7-15/h1-5,10-16,25,33-34H,6-9H2,(H,29,30)(H,31,32)
InChIKeyOEJBCYXXIYSTEV-UHFFFAOYSA-N
MW488.98 g/mol
LogP5.99
Rot. Bonds5

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

4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol (PubChem CID 163363135) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol
PubChem CID163363135
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol
SMILESOC1CCC(c2nc3c(cnc4[nH]cc(C(O)c5ccc(Oc6ccccc6)cc5Cl)c43)[nH]2)CC1
InChIInChI=1S/C27H25ClN4O3/c28-21-12-18(35-17-4-2-1-3-5-17)10-11-19(21)25(34)20-13-29-27-23(20)24-22(14-30-27)31-26(32-24)15-6-8-16(33)9-7-15/h1-5,10-16,25,33-34H,6-9H2,(H,29,30)(H,31,32)
InChIKeyOEJBCYXXIYSTEV-UHFFFAOYSA-N
XLogP5.99
TPSA107.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol?
The IUPAC name of 4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol (CID 163363135) is 4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol is OC1CCC(c2nc3c(cnc4[nH]cc(C(O)c5ccc(Oc6ccccc6)cc5Cl)c43)[nH]2)CC1.
What is the InChIKey of 4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol?
The InChIKey is OEJBCYXXIYSTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c28-21-12-18(35-17-4-2-1-3-5-17)10-11-19(21)25(34)20-13-29-27-23(20)24-22(14-30-27)31-26(32-24)15-6-8-16(33)9-7-15/h1-5,10-16,25,33-34H,6-9H2,(H,29,30)(H,31,32).
What are the key properties of 4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol?
4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol has a molecular weight of 488.98 g/mol, XLogP of 5.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol is sourced from PubChem (CID 163363135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).