(8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

C28H30N4O5 — CID 41386898

IUPAC(8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOc1ccccc1-c1c(C(C)C)nn2c3c(nnc12)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C3
InChIInChI=1S/C28H30N4O5/c1-15(2)25-24(18-9-7-8-10-21(18)34-3)28-30-29-26-19(32(28)31-25)11-16(12-20(26)33)17-13-22(35-4)27(37-6)23(14-17)36-5/h7-10,13-16H,11-12H2,1-6H3/t16-/m0/s1
InChIKeyPEWWKSWYDPAWJU-INIZCTEOSA-N
MW502.57 g/mol
LogP4.86
Rot. Bonds7

About (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

(8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 41386898) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.

Molecular Properties

Compound Name(8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
PubChem CID41386898
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name(8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOc1ccccc1-c1c(C(C)C)nn2c3c(nnc12)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C3
InChIInChI=1S/C28H30N4O5/c1-15(2)25-24(18-9-7-8-10-21(18)34-3)28-30-29-26-19(32(28)31-25)11-16(12-20(26)33)17-13-22(35-4)27(37-6)23(14-17)36-5/h7-10,13-16H,11-12H2,1-6H3/t16-/m0/s1
InChIKeyPEWWKSWYDPAWJU-INIZCTEOSA-N
XLogP4.86
TPSA97.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The IUPAC name of (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (CID 41386898) is (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.
What is the SMILES notation for (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The canonical SMILES for (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is COc1ccccc1-c1c(C(C)C)nn2c3c(nnc12)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C3.
What is the InChIKey of (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The InChIKey is PEWWKSWYDPAWJU-INIZCTEOSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-15(2)25-24(18-9-7-8-10-21(18)34-3)28-30-29-26-19(32(28)31-25)11-16(12-20(26)33)17-13-22(35-4)27(37-6)23(14-17)36-5/h7-10,13-16H,11-12H2,1-6H3/t16-/m0/s1.
What are the key properties of (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
(8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one has a molecular weight of 502.57 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is sourced from PubChem (CID 41386898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).