2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one

C18H25NO — CID 137469842

IUPAC2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CCC=C[C@H]1C1(C)C=CC=CC1
InChIInChI=1S/C18H25NO/c1-5-17(2,3)16(20)19-14-10-7-11-15(19)18(4)12-8-6-9-13-18/h5-9,11-12,15H,1,10,13-14H2,2-4H3/t15-,18?/m0/s1
InChIKeyNUVCVNPUZAJKQI-BUSXIPJBSA-N
MW271.40 g/mol
LogP3.88
Rot. Bonds3

About 2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one

2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one (PubChem CID 137469842) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one
PubChem CID137469842
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CCC=C[C@H]1C1(C)C=CC=CC1
InChIInChI=1S/C18H25NO/c1-5-17(2,3)16(20)19-14-10-7-11-15(19)18(4)12-8-6-9-13-18/h5-9,11-12,15H,1,10,13-14H2,2-4H3/t15-,18?/m0/s1
InChIKeyNUVCVNPUZAJKQI-BUSXIPJBSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one?
The IUPAC name of 2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one (CID 137469842) is 2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one is C=CC(C)(C)C(=O)N1CCC=C[C@H]1C1(C)C=CC=CC1.
What is the InChIKey of 2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one?
The InChIKey is NUVCVNPUZAJKQI-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H25NO/c1-5-17(2,3)16(20)19-14-10-7-11-15(19)18(4)12-8-6-9-13-18/h5-9,11-12,15H,1,10,13-14H2,2-4H3/t15-,18?/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one?
2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(6S)-6-(1-methylcyclohexa-2,4-dien-1-yl)-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one is sourced from PubChem (CID 137469842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).