(4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione

C15H19N3O3 — CID 138572239

IUPAC(4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione
SMILESO=C1C[C@@H]2CC[C@@H](NOCc3ccccc3)CN2C(=O)N1
InChIInChI=1S/C15H19N3O3/c19-14-8-13-7-6-12(9-18(13)15(20)16-14)17-21-10-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2,(H,16,19,20)/t12-,13+/m1/s1
InChIKeyYWDOLAUBBLKLQG-OLZOCXBDSA-N
MW289.33 g/mol
LogP1.18
Rot. Bonds4

About (4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione

(4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 138572239) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name(4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione
PubChem CID138572239
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione
SMILESO=C1C[C@@H]2CC[C@@H](NOCc3ccccc3)CN2C(=O)N1
InChIInChI=1S/C15H19N3O3/c19-14-8-13-7-6-12(9-18(13)15(20)16-14)17-21-10-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2,(H,16,19,20)/t12-,13+/m1/s1
InChIKeyYWDOLAUBBLKLQG-OLZOCXBDSA-N
XLogP1.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 146406703
1-methyl-N-phenylmethoxypiperidin-3-amine
CID 82710116
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
2-[(2S,5R)-1-iodo-5-(phenylmethoxyamino)piperidin-2-yl]ethane-1,1-diol
CID 166868059
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 87217278
1-phenyl-N-phenylmethoxypiperidin-4-amine
CID 106820391
benzyl N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]carbamate
CID 124505476
1-butyl-6-ethyl-N-phenylmethoxypiperidin-3-amine
CID 174919829
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
CID 156834463
(2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 134603819

Frequently Asked Questions

What is the IUPAC name of (4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of (4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione (CID 138572239) is (4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for (4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for (4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione is O=C1C[C@@H]2CC[C@@H](NOCc3ccccc3)CN2C(=O)N1.
What is the InChIKey of (4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione?
The InChIKey is YWDOLAUBBLKLQG-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19N3O3/c19-14-8-13-7-6-12(9-18(13)15(20)16-14)17-21-10-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2,(H,16,19,20)/t12-,13+/m1/s1.
What are the key properties of (4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione?
(4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 289.33 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R)-7-(phenylmethoxyamino)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 138572239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).