2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid

C18H27N5O7 — CID 154922938

IUPAC2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid
SMILESCN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)Cn3ccc(=O)[nH]c3=O)C[C@H]2CO1.O=CO
InChIInChI=1S/C17H25N5O5.CH2O2/c1-20(2)16(25)6-13-8-22-7-11(5-12(22)10-27-13)18-15(24)9-21-4-3-14(23)19-17(21)26;2-1-3/h3-4,11-13H,5-10H2,1-2H3,(H,18,24)(H,19,23,26);1H,(H,2,3)/t11-,12+,13+;/m1./s1
InChIKeySADJDCUHFZIRND-UQGASIHSSA-N
MW425.44 g/mol
LogP-2.33
Rot. Bonds5

About 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid

2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid (PubChem CID 154922938) has the molecular formula C18H27N5O7 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid.

Molecular Properties

Compound Name2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid
PubChem CID154922938
Molecular FormulaC18H27N5O7
Molecular Weight425.44 g/mol
Exact Mass425.19
IUPAC Name2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid
SMILESCN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)Cn3ccc(=O)[nH]c3=O)C[C@H]2CO1.O=CO
InChIInChI=1S/C17H25N5O5.CH2O2/c1-20(2)16(25)6-13-8-22-7-11(5-12(22)10-27-13)18-15(24)9-21-4-3-14(23)19-17(21)26;2-1-3/h3-4,11-13H,5-10H2,1-2H3,(H,18,24)(H,19,23,26);1H,(H,2,3)/t11-,12+,13+;/m1./s1
InChIKeySADJDCUHFZIRND-UQGASIHSSA-N
XLogP-2.33
TPSA154.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 5-2.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid with MolForge

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Related Compounds

N-cyclopropyl-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 37345436
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(dimethylamino)benzamide
CID 155493360
2-[(3S,7R,8aS)-7-[(3,4-dimethoxyphenyl)carbamoylamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 154819103
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-yloxybenzamide
CID 155497195
2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 155497258
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide
CID 155491870
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylpyridine-3-carboxamide
CID 155492504
(3R)-N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 163333893
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-1-benzofuran-5-carboxamide
CID 155493772
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 155500686
(2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
CID 163334137
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxo-1-pyridinyl)acetamide
CID 154818205

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid?
The IUPAC name of 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid (CID 154922938) is 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid.
What is the SMILES notation for 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid?
The canonical SMILES for 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid is CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)Cn3ccc(=O)[nH]c3=O)C[C@H]2CO1.O=CO.
What is the InChIKey of 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid?
The InChIKey is SADJDCUHFZIRND-UQGASIHSSA-N. The full InChI is InChI=1S/C17H25N5O5.CH2O2/c1-20(2)16(25)6-13-8-22-7-11(5-12(22)10-27-13)18-15(24)9-21-4-3-14(23)19-17(21)26;2-1-3/h3-4,11-13H,5-10H2,1-2H3,(H,18,24)(H,19,23,26);1H,(H,2,3)/t11-,12+,13+;/m1./s1.
What are the key properties of 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid?
2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid has a molecular weight of 425.44 g/mol, XLogP of -2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid is sourced from PubChem (CID 154922938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).