1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol

C32H35N5O5 — CID 134321862

IUPAC1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol
SMILESCCC(Oc1cc2c3c(c1)nc(-c1ccc(-c4ncn(Cc5ccc(OC)cc5)n4)cc1)n3CCCCO2)C(O)OC
InChIInChI=1S/C32H35N5O5/c1-4-27(32(38)40-3)42-25-17-26-29-28(18-25)41-16-6-5-15-37(29)31(34-26)23-11-9-22(10-12-23)30-33-20-36(35-30)19-21-7-13-24(39-2)14-8-21/h7-14,17-18,20,27,32,38H,4-6,15-16,19H2,1-3H3
InChIKeyKIQZEOQHWNFTPO-UHFFFAOYSA-N
MW569.66 g/mol
LogP5.31
Rot. Bonds10

About 1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol

1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol (PubChem CID 134321862) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is 1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol.

Molecular Properties

Compound Name1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol
PubChem CID134321862
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol
SMILESCCC(Oc1cc2c3c(c1)nc(-c1ccc(-c4ncn(Cc5ccc(OC)cc5)n4)cc1)n3CCCCO2)C(O)OC
InChIInChI=1S/C32H35N5O5/c1-4-27(32(38)40-3)42-25-17-26-29-28(18-25)41-16-6-5-15-37(29)31(34-26)23-11-9-22(10-12-23)30-33-20-36(35-30)19-21-7-13-24(39-2)14-8-21/h7-14,17-18,20,27,32,38H,4-6,15-16,19H2,1-3H3
InChIKeyKIQZEOQHWNFTPO-UHFFFAOYSA-N
XLogP5.31
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol?
The IUPAC name of 1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol (CID 134321862) is 1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol.
What is the SMILES notation for 1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol?
The canonical SMILES for 1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol is CCC(Oc1cc2c3c(c1)nc(-c1ccc(-c4ncn(Cc5ccc(OC)cc5)n4)cc1)n3CCCCO2)C(O)OC.
What is the InChIKey of 1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol?
The InChIKey is KIQZEOQHWNFTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-4-27(32(38)40-3)42-25-17-26-29-28(18-25)41-16-6-5-15-37(29)31(34-26)23-11-9-22(10-12-23)30-33-20-36(35-30)19-21-7-13-24(39-2)14-8-21/h7-14,17-18,20,27,32,38H,4-6,15-16,19H2,1-3H3.
What are the key properties of 1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol?
1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol has a molecular weight of 569.66 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[[2-[4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butan-1-ol is sourced from PubChem (CID 134321862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).