N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

C24H35NO4 — CID 125000438

IUPACN-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCOc1cc(OC)cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)c1
InChIInChI=1S/C24H35NO4/c1-14(2)21(26)25-22-23(3,4)16-11-19-20(29-8-7-24(19,22)13-16)15-9-17(27-5)12-18(10-15)28-6/h9-10,12,14,16,19-20,22H,7-8,11,13H2,1-6H3,(H,25,26)/t16-,19-,20-,22+,24-/m1/s1
InChIKeyRVTPXFVDWUJBNP-YTOCDSGGSA-N
MW401.55 g/mol
LogP4.36
Rot. Bonds5

About N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (PubChem CID 125000438) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
PubChem CID125000438
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCOc1cc(OC)cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)c1
InChIInChI=1S/C24H35NO4/c1-14(2)21(26)25-22-23(3,4)16-11-19-20(29-8-7-24(19,22)13-16)15-9-17(27-5)12-18(10-15)28-6/h9-10,12,14,16,19-20,22H,7-8,11,13H2,1-6H3,(H,25,26)/t16-,19-,20-,22+,24-/m1/s1
InChIKeyRVTPXFVDWUJBNP-YTOCDSGGSA-N
XLogP4.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (CID 125000438) is N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is COc1cc(OC)cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)c1.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The InChIKey is RVTPXFVDWUJBNP-YTOCDSGGSA-N. The full InChI is InChI=1S/C24H35NO4/c1-14(2)21(26)25-22-23(3,4)16-11-19-20(29-8-7-24(19,22)13-16)15-9-17(27-5)12-18(10-15)28-6/h9-10,12,14,16,19-20,22H,7-8,11,13H2,1-6H3,(H,25,26)/t16-,19-,20-,22+,24-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide has a molecular weight of 401.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is sourced from PubChem (CID 125000438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).