(1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C35H41N3O3 — CID 10099097

IUPAC(1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3ccc(CCOc4cc(C)ccc4C)cc3)=C(C(=O)N(C)CCc3ccccc3)[C@@H](C1)N2
InChIInChI=1S/C35H41N3O3/c1-24-10-11-25(2)33(20-24)41-19-17-28-12-14-29(15-13-28)31-21-30-22-38(26(3)39)23-32(36-30)34(31)35(40)37(4)18-16-27-8-6-5-7-9-27/h5-15,20,30,32,36H,16-19,21-23H2,1-4H3/t30-,32-/m1/s1
InChIKeyIOBAPGSEYUOQKC-XLJNKUFUSA-N
MW551.73 g/mol
LogP4.97
Rot. Bonds9

About (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 10099097) has the molecular formula C35H41N3O3 and a molecular weight of 551.73 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID10099097
Molecular FormulaC35H41N3O3
Molecular Weight551.73 g/mol
Exact Mass551.31
IUPAC Name(1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3ccc(CCOc4cc(C)ccc4C)cc3)=C(C(=O)N(C)CCc3ccccc3)[C@@H](C1)N2
InChIInChI=1S/C35H41N3O3/c1-24-10-11-25(2)33(20-24)41-19-17-28-12-14-29(15-13-28)31-21-30-22-38(26(3)39)23-32(36-30)34(31)35(40)37(4)18-16-27-8-6-5-7-9-27/h5-15,20,30,32,36H,16-19,21-23H2,1-4H3/t30-,32-/m1/s1
InChIKeyIOBAPGSEYUOQKC-XLJNKUFUSA-N
XLogP4.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 10099097) is (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1C[C@H]2CC(c3ccc(CCOc4cc(C)ccc4C)cc3)=C(C(=O)N(C)CCc3ccccc3)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is IOBAPGSEYUOQKC-XLJNKUFUSA-N. The full InChI is InChI=1S/C35H41N3O3/c1-24-10-11-25(2)33(20-24)41-19-17-28-12-14-29(15-13-28)31-21-30-22-38(26(3)39)23-32(36-30)34(31)35(40)37(4)18-16-27-8-6-5-7-9-27/h5-15,20,30,32,36H,16-19,21-23H2,1-4H3/t30-,32-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 551.73 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 10099097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).