6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

C23H25N5O2 — CID 91046036

IUPAC6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCCn1nnc(-c2ccc(C3=NC4CCC(O)CC4c4ccc(OC)cc43)cc2)n1
InChIInChI=1S/C23H25N5O2/c1-3-28-26-23(25-27-28)15-6-4-14(5-7-15)22-20-13-17(30-2)9-10-18(20)19-12-16(29)8-11-21(19)24-22/h4-7,9-10,13,16,19,21,29H,3,8,11-12H2,1-2H3
InChIKeyHTGGXZTYHSNJNB-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.22
Rot. Bonds4

About 6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 91046036) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID91046036
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCCn1nnc(-c2ccc(C3=NC4CCC(O)CC4c4ccc(OC)cc43)cc2)n1
InChIInChI=1S/C23H25N5O2/c1-3-28-26-23(25-27-28)15-6-4-14(5-7-15)22-20-13-17(30-2)9-10-18(20)19-12-16(29)8-11-21(19)24-22/h4-7,9-10,13,16,19,21,29H,3,8,11-12H2,1-2H3
InChIKeyHTGGXZTYHSNJNB-UHFFFAOYSA-N
XLogP3.22
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of 6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 91046036) is 6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for 6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for 6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is CCn1nnc(-c2ccc(C3=NC4CCC(O)CC4c4ccc(OC)cc43)cc2)n1.
What is the InChIKey of 6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is HTGGXZTYHSNJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-3-28-26-23(25-27-28)15-6-4-14(5-7-15)22-20-13-17(30-2)9-10-18(20)19-12-16(29)8-11-21(19)24-22/h4-7,9-10,13,16,19,21,29H,3,8,11-12H2,1-2H3.
What are the key properties of 6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 403.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 91046036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).