1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C23H29N3O — CID 46982248

IUPAC1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESC=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C23H29N3O/c1-5-10-20-13-9-14-22(19-11-7-6-8-12-19)26(20)23(27)16-15-21-17(2)24-25(4)18(21)3/h5-9,11-12,14,20,22H,1,10,13,15-16H2,2-4H3/t20-,22+/m1/s1
InChIKeyDDYDHZCFTODFJN-IRLDBZIGSA-N
MW363.51 g/mol
LogP4.44
Rot. Bonds6

About 1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 46982248) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID46982248
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESC=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C23H29N3O/c1-5-10-20-13-9-14-22(19-11-7-6-8-12-19)26(20)23(27)16-15-21-17(2)24-25(4)18(21)3/h5-9,11-12,14,20,22H,1,10,13,15-16H2,2-4H3/t20-,22+/m1/s1
InChIKeyDDYDHZCFTODFJN-IRLDBZIGSA-N
XLogP4.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 46982248) is 1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCc1c(C)nn(C)c1C.
What is the InChIKey of 1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is DDYDHZCFTODFJN-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H29N3O/c1-5-10-20-13-9-14-22(19-11-7-6-8-12-19)26(20)23(27)16-15-21-17(2)24-25(4)18(21)3/h5-9,11-12,14,20,22H,1,10,13,15-16H2,2-4H3/t20-,22+/m1/s1.
What are the key properties of 1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 363.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-6-phenyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 46982248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).