3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C18H24N4O3 — CID 95714955

IUPAC3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)C[C@]1(O)CCCN(C(=O)c2cnc3ccccn3c2=O)CC1
InChIInChI=1S/C18H24N4O3/c1-20(2)13-18(25)7-5-9-21(11-8-18)16(23)14-12-19-15-6-3-4-10-22(15)17(14)24/h3-4,6,10,12,25H,5,7-9,11,13H2,1-2H3/t18-/m0/s1
InChIKeyXEFSQNXRUNGNAD-SFHVURJKSA-N
MW344.41 g/mol
LogP0.61
Rot. Bonds3

About 3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 95714955) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID95714955
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)C[C@]1(O)CCCN(C(=O)c2cnc3ccccn3c2=O)CC1
InChIInChI=1S/C18H24N4O3/c1-20(2)13-18(25)7-5-9-21(11-8-18)16(23)14-12-19-15-6-3-4-10-22(15)17(14)24/h3-4,6,10,12,25H,5,7-9,11,13H2,1-2H3/t18-/m0/s1
InChIKeyXEFSQNXRUNGNAD-SFHVURJKSA-N
XLogP0.61
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 95714955) is 3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CN(C)C[C@]1(O)CCCN(C(=O)c2cnc3ccccn3c2=O)CC1.
What is the InChIKey of 3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XEFSQNXRUNGNAD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-20(2)13-18(25)7-5-9-21(11-8-18)16(23)14-12-19-15-6-3-4-10-22(15)17(14)24/h3-4,6,10,12,25H,5,7-9,11,13H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 344.41 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 95714955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).