N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide

C25H32N2O3 — CID 170113956

IUPACN-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide
SMILESCN(CC[C@]1(C)C=C(C#N)C(=O)C(C)(C)C1)C(=O)c1cccc2c1OC(C)(C)CC2
InChIInChI=1S/C25H32N2O3/c1-23(2)16-25(5,14-18(15-26)21(23)28)12-13-27(6)22(29)19-9-7-8-17-10-11-24(3,4)30-20(17)19/h7-9,14H,10-13,16H2,1-6H3/t25-/m1/s1
InChIKeyWXLOMOHNFFLQDL-RUZDIDTESA-N
MW408.54 g/mol
LogP4.71
Rot. Bonds4

About N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide

N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide (PubChem CID 170113956) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide
PubChem CID170113956
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide
SMILESCN(CC[C@]1(C)C=C(C#N)C(=O)C(C)(C)C1)C(=O)c1cccc2c1OC(C)(C)CC2
InChIInChI=1S/C25H32N2O3/c1-23(2)16-25(5,14-18(15-26)21(23)28)12-13-27(6)22(29)19-9-7-8-17-10-11-24(3,4)30-20(17)19/h7-9,14H,10-13,16H2,1-6H3/t25-/m1/s1
InChIKeyWXLOMOHNFFLQDL-RUZDIDTESA-N
XLogP4.71
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide?
The IUPAC name of N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide (CID 170113956) is N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide.
What is the SMILES notation for N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide?
The canonical SMILES for N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide is CN(CC[C@]1(C)C=C(C#N)C(=O)C(C)(C)C1)C(=O)c1cccc2c1OC(C)(C)CC2.
What is the InChIKey of N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide?
The InChIKey is WXLOMOHNFFLQDL-RUZDIDTESA-N. The full InChI is InChI=1S/C25H32N2O3/c1-23(2)16-25(5,14-18(15-26)21(23)28)12-13-27(6)22(29)19-9-7-8-17-10-11-24(3,4)30-20(17)19/h7-9,14H,10-13,16H2,1-6H3/t25-/m1/s1.
What are the key properties of N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide?
N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-3-cyano-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N,2,2-trimethyl-3,4-dihydrochromene-8-carboxamide is sourced from PubChem (CID 170113956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).