1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one

C17H27N3O3 — CID 95724240

IUPAC1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one
SMILESCN(C)C[C@]1(O)CCCN(C(=O)CCn2ccccc2=O)CC1
InChIInChI=1S/C17H27N3O3/c1-18(2)14-17(23)8-5-11-20(13-9-17)16(22)7-12-19-10-4-3-6-15(19)21/h3-4,6,10,23H,5,7-9,11-14H2,1-2H3/t17-/m0/s1
InChIKeyWMEKRYITNTWYQF-KRWDZBQOSA-N
MW321.42 g/mol
LogP0.54
Rot. Bonds5

About 1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one

1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one (PubChem CID 95724240) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one
PubChem CID95724240
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one
SMILESCN(C)C[C@]1(O)CCCN(C(=O)CCn2ccccc2=O)CC1
InChIInChI=1S/C17H27N3O3/c1-18(2)14-17(23)8-5-11-20(13-9-17)16(22)7-12-19-10-4-3-6-15(19)21/h3-4,6,10,23H,5,7-9,11-14H2,1-2H3/t17-/m0/s1
InChIKeyWMEKRYITNTWYQF-KRWDZBQOSA-N
XLogP0.54
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one?
The IUPAC name of 1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one (CID 95724240) is 1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one?
The canonical SMILES for 1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one is CN(C)C[C@]1(O)CCCN(C(=O)CCn2ccccc2=O)CC1.
What is the InChIKey of 1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one?
The InChIKey is WMEKRYITNTWYQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-18(2)14-17(23)8-5-11-20(13-9-17)16(22)7-12-19-10-4-3-6-15(19)21/h3-4,6,10,23H,5,7-9,11-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one?
1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one has a molecular weight of 321.42 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 95724240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).