N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

C23H32N2O4 — CID 124942670

IUPACN-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OCC(N)=O)cc4)OCC[C@@]31C2
InChIInChI=1S/C23H32N2O4/c1-4-19(27)25-21-22(2,3)15-11-17-20(28-10-9-23(17,21)12-15)14-5-7-16(8-6-14)29-13-18(24)26/h5-8,15,17,20-21H,4,9-13H2,1-3H3,(H2,24,26)(H,25,27)/t15-,17-,20-,21+,23-/m1/s1
InChIKeyAWXCRRMRZFTVER-IOCUROTISA-N
MW400.52 g/mol
LogP2.96
Rot. Bonds6

About N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 124942670) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID124942670
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OCC(N)=O)cc4)OCC[C@@]31C2
InChIInChI=1S/C23H32N2O4/c1-4-19(27)25-21-22(2,3)15-11-17-20(28-10-9-23(17,21)12-15)14-5-7-16(8-6-14)29-13-18(24)26/h5-8,15,17,20-21H,4,9-13H2,1-3H3,(H2,24,26)(H,25,27)/t15-,17-,20-,21+,23-/m1/s1
InChIKeyAWXCRRMRZFTVER-IOCUROTISA-N
XLogP2.96
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 124942670) is N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OCC(N)=O)cc4)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is AWXCRRMRZFTVER-IOCUROTISA-N. The full InChI is InChI=1S/C23H32N2O4/c1-4-19(27)25-21-22(2,3)15-11-17-20(28-10-9-23(17,21)12-15)14-5-7-16(8-6-14)29-13-18(24)26/h5-8,15,17,20-21H,4,9-13H2,1-3H3,(H2,24,26)(H,25,27)/t15-,17-,20-,21+,23-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 400.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 124942670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).