2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C31H41N3O4 — CID 159057253

IUPAC2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2CC1CCOC1)C1CCOCC1
InChIInChI=1S/C31H41N3O4/c1-5-33(24-9-12-37-13-10-24)31-22(4)26(29(35)7-6-25-21(3)14-20(2)15-30(25)36)16-28-27(31)17-32-34(28)18-23-8-11-38-19-23/h14,16-17,23-24H,5-13,15,18-19H2,1-4H3
InChIKeyMGVUPBKGIOXIBB-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.59
Rot. Bonds9

About 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 159057253) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID159057253
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Name2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2CC1CCOC1)C1CCOCC1
InChIInChI=1S/C31H41N3O4/c1-5-33(24-9-12-37-13-10-24)31-22(4)26(29(35)7-6-25-21(3)14-20(2)15-30(25)36)16-28-27(31)17-32-34(28)18-23-8-11-38-19-23/h14,16-17,23-24H,5-13,15,18-19H2,1-4H3
InChIKeyMGVUPBKGIOXIBB-UHFFFAOYSA-N
XLogP5.59
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 159057253) is 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2CC1CCOC1)C1CCOCC1.
What is the InChIKey of 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is MGVUPBKGIOXIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-5-33(24-9-12-37-13-10-24)31-22(4)26(29(35)7-6-25-21(3)14-20(2)15-30(25)36)16-28-27(31)17-32-34(28)18-23-8-11-38-19-23/h14,16-17,23-24H,5-13,15,18-19H2,1-4H3.
What are the key properties of 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 519.69 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[ethyl(oxan-4-yl)amino]-5-methyl-1-(oxolan-3-ylmethyl)indazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 159057253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).