N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

C25H38N2O3 — CID 124953574

IUPACN-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCCN(CC)c1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)c(OC)c1
InChIInChI=1S/C25H38N2O3/c1-7-27(8-2)18-9-10-19(21(14-18)29-6)22-20-13-17-15-25(20,11-12-30-22)23(24(17,4)5)26-16(3)28/h9-10,14,17,20,22-23H,7-8,11-13,15H2,1-6H3,(H,26,28)/t17-,20-,22-,23+,25-/m1/s1
InChIKeyDWCRTWPKXIMTAB-ZGDIDTHXSA-N
MW414.59 g/mol
LogP4.56
Rot. Bonds6

About N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 124953574) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID124953574
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCCN(CC)c1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)c(OC)c1
InChIInChI=1S/C25H38N2O3/c1-7-27(8-2)18-9-10-19(21(14-18)29-6)22-20-13-17-15-25(20,11-12-30-22)23(24(17,4)5)26-16(3)28/h9-10,14,17,20,22-23H,7-8,11-13,15H2,1-6H3,(H,26,28)/t17-,20-,22-,23+,25-/m1/s1
InChIKeyDWCRTWPKXIMTAB-ZGDIDTHXSA-N
XLogP4.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 124953574) is N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is CCN(CC)c1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)c(OC)c1.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is DWCRTWPKXIMTAB-ZGDIDTHXSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-7-27(8-2)18-9-10-19(21(14-18)29-6)22-20-13-17-15-25(20,11-12-30-22)23(24(17,4)5)26-16(3)28/h9-10,14,17,20,22-23H,7-8,11-13,15H2,1-6H3,(H,26,28)/t17-,20-,22-,23+,25-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 414.59 g/mol, XLogP of 4.56, 6 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-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 124953574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).