1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

C20H33N3O2 — CID 99950367

IUPAC1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(CC2=CCN([C@@H]3C=CCCC3)CC2)CC1
InChIInChI=1S/C20H33N3O2/c1-25-17-20(24)23-11-5-10-21(14-15-23)16-18-8-12-22(13-9-18)19-6-3-2-4-7-19/h3,6,8,19H,2,4-5,7,9-17H2,1H3/t19-/m1/s1
InChIKeyJNJVGJQCYBMDLG-LJQANCHMSA-N
MW347.50 g/mol
LogP1.91
Rot. Bonds5

About 1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 99950367) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID99950367
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(CC2=CCN([C@@H]3C=CCCC3)CC2)CC1
InChIInChI=1S/C20H33N3O2/c1-25-17-20(24)23-11-5-10-21(14-15-23)16-18-8-12-22(13-9-18)19-6-3-2-4-7-19/h3,6,8,19H,2,4-5,7,9-17H2,1H3/t19-/m1/s1
InChIKeyJNJVGJQCYBMDLG-LJQANCHMSA-N
XLogP1.91
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (CID 99950367) is 1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCN(CC2=CCN([C@@H]3C=CCCC3)CC2)CC1.
What is the InChIKey of 1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is JNJVGJQCYBMDLG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-25-17-20(24)23-11-5-10-21(14-15-23)16-18-8-12-22(13-9-18)19-6-3-2-4-7-19/h3,6,8,19H,2,4-5,7,9-17H2,1H3/t19-/m1/s1.
What are the key properties of 1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 347.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[(1S)-cyclohex-2-en-1-yl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 99950367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).