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

C27H42N2O3 — CID 125005793

IUPACN-[(1S,5S,6S,8R,10S)-5-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4OCCCN(C)C)OCC[C@@]31C2
InChIInChI=1S/C27H42N2O3/c1-18(2)24(30)28-25-26(3,4)19-16-21-23(32-15-12-27(21,25)17-19)20-10-7-8-11-22(20)31-14-9-13-29(5)6/h7-8,10-11,18-19,21,23,25H,9,12-17H2,1-6H3,(H,28,30)/t19-,21-,23-,25+,27-/m1/s1
InChIKeyUBSVZQIAWWNCBN-OCVZBXGKSA-N
MW442.64 g/mol
LogP4.67
Rot. Bonds8

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

N-[(1S,5S,6S,8R,10S)-5-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (PubChem CID 125005793) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-[2-[3-(dimethylamino)propoxy]phenyl]-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-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
PubChem CID125005793
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4OCCCN(C)C)OCC[C@@]31C2
InChIInChI=1S/C27H42N2O3/c1-18(2)24(30)28-25-26(3,4)19-16-21-23(32-15-12-27(21,25)17-19)20-10-7-8-11-22(20)31-14-9-13-29(5)6/h7-8,10-11,18-19,21,23,25H,9,12-17H2,1-6H3,(H,28,30)/t19-,21-,23-,25+,27-/m1/s1
InChIKeyUBSVZQIAWWNCBN-OCVZBXGKSA-N
XLogP4.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-[2-[3-(dimethylamino)propoxy]phenyl]-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-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (CID 125005793) is N-[(1S,5S,6S,8R,10S)-5-[2-[3-(dimethylamino)propoxy]phenyl]-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-[2-[3-(dimethylamino)propoxy]phenyl]-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-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4OCCCN(C)C)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The InChIKey is UBSVZQIAWWNCBN-OCVZBXGKSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-18(2)24(30)28-25-26(3,4)19-16-21-23(32-15-12-27(21,25)17-19)20-10-7-8-11-22(20)31-14-9-13-29(5)6/h7-8,10-11,18-19,21,23,25H,9,12-17H2,1-6H3,(H,28,30)/t19-,21-,23-,25+,27-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
N-[(1S,5S,6S,8R,10S)-5-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide has a molecular weight of 442.64 g/mol, XLogP of 4.67, 8 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-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is sourced from PubChem (CID 125005793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).