N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide

C25H32N2O2 — CID 110134285

IUPACN-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc5ncccc45)OCCC31C2
InChIInChI=1S/C25H32N2O2/c1-4-7-21(28)27-23-24(2,3)16-14-19-22(29-13-11-25(19,23)15-16)18-8-5-10-20-17(18)9-6-12-26-20/h5-6,8-10,12,16,19,22-23H,4,7,11,13-15H2,1-3H3,(H,27,28)/t16-,19-,22-,23+,25?/m1/s1
InChIKeyNUSRLWSYYRAVFZ-YOQHNWCNSA-N
MW392.54 g/mol
LogP5.03
Rot. Bonds4

About N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide

N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (PubChem CID 110134285) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
PubChem CID110134285
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC NameN-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc5ncccc45)OCCC31C2
InChIInChI=1S/C25H32N2O2/c1-4-7-21(28)27-23-24(2,3)16-14-19-22(29-13-11-25(19,23)15-16)18-8-5-10-20-17(18)9-6-12-26-20/h5-6,8-10,12,16,19,22-23H,4,7,11,13-15H2,1-3H3,(H,27,28)/t16-,19-,22-,23+,25?/m1/s1
InChIKeyNUSRLWSYYRAVFZ-YOQHNWCNSA-N
XLogP5.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (CID 110134285) is N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc5ncccc45)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The InChIKey is NUSRLWSYYRAVFZ-YOQHNWCNSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-4-7-21(28)27-23-24(2,3)16-14-19-22(29-13-11-25(19,23)15-16)18-8-5-10-20-17(18)9-6-12-26-20/h5-6,8-10,12,16,19,22-23H,4,7,11,13-15H2,1-3H3,(H,27,28)/t16-,19-,22-,23+,25?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide has a molecular weight of 392.54 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-quinolin-5-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is sourced from PubChem (CID 110134285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).