4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one

C22H28N4O3 — CID 124953482

IUPAC4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(C(=O)N2CCC[C@](O)(CN3CCc4ccccc4C3)CC2)nc(=O)[nH]1
InChIInChI=1S/C22H28N4O3/c1-16-13-19(24-21(28)23-16)20(27)26-10-4-8-22(29,9-12-26)15-25-11-7-17-5-2-3-6-18(17)14-25/h2-3,5-6,13,29H,4,7-12,14-15H2,1H3,(H,23,24,28)/t22-/m1/s1
InChIKeyDVMPQTFNEMVDAV-JOCHJYFZSA-N
MW396.49 g/mol
LogP1.49
Rot. Bonds3

About 4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one

4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 124953482) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
PubChem CID124953482
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(C(=O)N2CCC[C@](O)(CN3CCc4ccccc4C3)CC2)nc(=O)[nH]1
InChIInChI=1S/C22H28N4O3/c1-16-13-19(24-21(28)23-16)20(27)26-10-4-8-22(29,9-12-26)15-25-11-7-17-5-2-3-6-18(17)14-25/h2-3,5-6,13,29H,4,7-12,14-15H2,1H3,(H,23,24,28)/t22-/m1/s1
InChIKeyDVMPQTFNEMVDAV-JOCHJYFZSA-N
XLogP1.49
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 110109029
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopentan-1-ol
CID 65212502
3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 127245242
[3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone
CID 155664933
3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one
CID 124955283
6-methyl-4-(piperazine-1-carbonyl)-1H-pyrimidin-2-one
CID 82509419
2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
CID 127248082
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110098110
(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 110109059
6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one
CID 125015333
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone
CID 155664927

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The IUPAC name of 4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (CID 124953482) is 4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(C(=O)N2CCC[C@](O)(CN3CCc4ccccc4C3)CC2)nc(=O)[nH]1.
What is the InChIKey of 4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The InChIKey is DVMPQTFNEMVDAV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-13-19(24-21(28)23-16)20(27)26-10-4-8-22(29,9-12-26)15-25-11-7-17-5-2-3-6-18(17)14-25/h2-3,5-6,13,29H,4,7-12,14-15H2,1H3,(H,23,24,28)/t22-/m1/s1.
What are the key properties of 4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 396.49 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 124953482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).