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

C18H24N4O3 — CID 56901404

IUPAC3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)CC1(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
InChIKeyXEFSQNXRUNGNAD-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.61
Rot. Bonds3

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

3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 56901404) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID56901404
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)CC1(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
InChIKeyXEFSQNXRUNGNAD-UHFFFAOYSA-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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Related Compounds

3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 56899519
3-(4-Propylazepane-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 49007667
2-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}methyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 56910825
3-(3-Hydroxy-3-propylazetidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 65930595
3-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 95714955
3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 95714956
3-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 95724887
3-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 95724888
2-[[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 95725998
2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 95725999
3-[(4R)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 96548139
3-[(4S)-4-propylazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 96548140

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 56901404) is 3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CN(C)CC1(O)CCCN(C(=O)c2cnc3ccccn3c2=O)CC1.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XEFSQNXRUNGNAD-UHFFFAOYSA-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.
What are the key properties of 3-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[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-[4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 56901404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).