4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide

C24H34N4O3 — CID 118939332

IUPAC4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide
SMILESCCc1nn(-c2cc(NC3CCOCC3)c(C(N)=O)c(OC)c2)c2c1CCC(C)(C)C2
InChIInChI=1S/C24H34N4O3/c1-5-18-17-6-9-24(2,3)14-20(17)28(27-18)16-12-19(26-15-7-10-31-11-8-15)22(23(25)29)21(13-16)30-4/h12-13,15,26H,5-11,14H2,1-4H3,(H2,25,29)
InChIKeyWTDXBGBUBIWZEJ-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.65
Rot. Bonds6

About 4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide

4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide (PubChem CID 118939332) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide
PubChem CID118939332
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide
SMILESCCc1nn(-c2cc(NC3CCOCC3)c(C(N)=O)c(OC)c2)c2c1CCC(C)(C)C2
InChIInChI=1S/C24H34N4O3/c1-5-18-17-6-9-24(2,3)14-20(17)28(27-18)16-12-19(26-15-7-10-31-11-8-15)22(23(25)29)21(13-16)30-4/h12-13,15,26H,5-11,14H2,1-4H3,(H2,25,29)
InChIKeyWTDXBGBUBIWZEJ-UHFFFAOYSA-N
XLogP3.65
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide?
The IUPAC name of 4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide (CID 118939332) is 4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide?
The canonical SMILES for 4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide is CCc1nn(-c2cc(NC3CCOCC3)c(C(N)=O)c(OC)c2)c2c1CCC(C)(C)C2.
What is the InChIKey of 4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide?
The InChIKey is WTDXBGBUBIWZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-5-18-17-6-9-24(2,3)14-20(17)28(27-18)16-12-19(26-15-7-10-31-11-8-15)22(23(25)29)21(13-16)30-4/h12-13,15,26H,5-11,14H2,1-4H3,(H2,25,29).
What are the key properties of 4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide?
4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide has a molecular weight of 426.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 118939332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).