8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

C25H29N5O3 — CID 11503257

IUPAC8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCCCn1nnc(-c2ccc(C3=NC4CCC(O)CC4c4cc(OC)c(OC)cc43)cc2)n1
InChIInChI=1S/C25H29N5O3/c1-4-11-30-28-25(27-29-30)16-7-5-15(6-8-16)24-20-14-23(33-3)22(32-2)13-18(20)19-12-17(31)9-10-21(19)26-24/h5-8,13-14,17,19,21,31H,4,9-12H2,1-3H3
InChIKeyNGYWRRIFHRYUMJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.62
Rot. Bonds6

About 8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 11503257) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID11503257
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCCCn1nnc(-c2ccc(C3=NC4CCC(O)CC4c4cc(OC)c(OC)cc43)cc2)n1
InChIInChI=1S/C25H29N5O3/c1-4-11-30-28-25(27-29-30)16-7-5-15(6-8-16)24-20-14-23(33-3)22(32-2)13-18(20)19-12-17(31)9-10-21(19)26-24/h5-8,13-14,17,19,21,31H,4,9-12H2,1-3H3
InChIKeyNGYWRRIFHRYUMJ-UHFFFAOYSA-N
XLogP3.62
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of 8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 11503257) is 8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for 8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for 8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is CCCn1nnc(-c2ccc(C3=NC4CCC(O)CC4c4cc(OC)c(OC)cc43)cc2)n1.
What is the InChIKey of 8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is NGYWRRIFHRYUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-4-11-30-28-25(27-29-30)16-7-5-15(6-8-16)24-20-14-23(33-3)22(32-2)13-18(20)19-12-17(31)9-10-21(19)26-24/h5-8,13-14,17,19,21,31H,4,9-12H2,1-3H3.
What are the key properties of 8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 447.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 11503257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).