(6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C27H37N3O3 — CID 58588838

IUPAC(6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCc1ccc(C(=O)N2C[C@H]3C[C@@H]2CN3[C@@H](C)c2ccc(OCC[C@H](C)O)c(C)c2C)cn1
InChIInChI=1S/C27H37N3O3/c1-6-22-8-7-21(14-28-22)27(32)30-16-23-13-24(30)15-29(23)20(5)25-9-10-26(19(4)18(25)3)33-12-11-17(2)31/h7-10,14,17,20,23-24,31H,6,11-13,15-16H2,1-5H3/t17-,20-,23+,24+/m0/s1
InChIKeyZMXWVNJKTCUJNV-XKRLJTCWSA-N
MW451.61 g/mol
LogP4.07
Rot. Bonds8

About (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58588838) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58588838
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name(6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCc1ccc(C(=O)N2C[C@H]3C[C@@H]2CN3[C@@H](C)c2ccc(OCC[C@H](C)O)c(C)c2C)cn1
InChIInChI=1S/C27H37N3O3/c1-6-22-8-7-21(14-28-22)27(32)30-16-23-13-24(30)15-29(23)20(5)25-9-10-26(19(4)18(25)3)33-12-11-17(2)31/h7-10,14,17,20,23-24,31H,6,11-13,15-16H2,1-5H3/t17-,20-,23+,24+/m0/s1
InChIKeyZMXWVNJKTCUJNV-XKRLJTCWSA-N
XLogP4.07
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58588838) is (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CCc1ccc(C(=O)N2C[C@H]3C[C@@H]2CN3[C@@H](C)c2ccc(OCC[C@H](C)O)c(C)c2C)cn1.
What is the InChIKey of (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ZMXWVNJKTCUJNV-XKRLJTCWSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-6-22-8-7-21(14-28-22)27(32)30-16-23-13-24(30)15-29(23)20(5)25-9-10-26(19(4)18(25)3)33-12-11-17(2)31/h7-10,14,17,20,23-24,31H,6,11-13,15-16H2,1-5H3/t17-,20-,23+,24+/m0/s1.
What are the key properties of (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 451.61 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58588838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).