2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C32H44N4O3 — CID 157281177

IUPAC2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-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)cc2c1cnn2C)C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C32H44N4O3/c1-6-36(25-9-13-35(14-10-25)24-11-15-39-16-12-24)32-23(4)27(19-29-28(32)20-33-34(29)5)30(37)8-7-26-22(3)17-21(2)18-31(26)38/h17,19-20,24-25H,6-16,18H2,1-5H3
InChIKeyBSQATMKGPYJQFP-UHFFFAOYSA-N
MW532.73 g/mol
LogP5.55
Rot. Bonds8

About 2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 157281177) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is 2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID157281177
Molecular FormulaC32H44N4O3
Molecular Weight532.73 g/mol
Exact Mass532.34
IUPAC Name2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-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)cc2c1cnn2C)C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C32H44N4O3/c1-6-36(25-9-13-35(14-10-25)24-11-15-39-16-12-24)32-23(4)27(19-29-28(32)20-33-34(29)5)30(37)8-7-26-22(3)17-21(2)18-31(26)38/h17,19-20,24-25H,6-16,18H2,1-5H3
InChIKeyBSQATMKGPYJQFP-UHFFFAOYSA-N
XLogP5.55
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-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-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 157281177) is 2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-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)cc2c1cnn2C)C1CCN(C2CCOCC2)CC1.
What is the InChIKey of 2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is BSQATMKGPYJQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O3/c1-6-36(25-9-13-35(14-10-25)24-11-15-39-16-12-24)32-23(4)27(19-29-28(32)20-33-34(29)5)30(37)8-7-26-22(3)17-21(2)18-31(26)38/h17,19-20,24-25H,6-16,18H2,1-5H3.
What are the key properties of 2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 532.73 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 157281177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).