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

C20H30N4O5 — CID 154819103

IUPAC2-[(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
SMILESCOc1ccc(NC(=O)N[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)cc1OC
InChIInChI=1S/C20H30N4O5/c1-23(2)19(25)9-16-11-24-10-14(7-15(24)12-29-16)22-20(26)21-13-5-6-17(27-3)18(8-13)28-4/h5-6,8,14-16H,7,9-12H2,1-4H3,(H2,21,22,26)/t14-,15+,16+/m1/s1
InChIKeyMAVSKPSOAUMIOG-PMPSAXMXSA-N
MW406.48 g/mol
LogP1.15
Rot. Bonds6

About 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

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 (PubChem CID 154819103) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID154819103
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name2-[(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
SMILESCOc1ccc(NC(=O)N[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)cc1OC
InChIInChI=1S/C20H30N4O5/c1-23(2)19(25)9-16-11-24-10-14(7-15(24)12-29-16)22-20(26)21-13-5-6-17(27-3)18(8-13)28-4/h5-6,8,14-16H,7,9-12H2,1-4H3,(H2,21,22,26)/t14-,15+,16+/m1/s1
InChIKeyMAVSKPSOAUMIOG-PMPSAXMXSA-N
XLogP1.15
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3,4-dimethoxyphenyl)urea
CID 155509748
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
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,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-pyridin-3-ylpropanamide
CID 155499779
(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
1-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methoxyphenyl)urea
CID 154817545
2-[[(cyclopentylamino)-(3,4-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 110044765
1-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-phenoxyphenyl)urea
CID 154819930
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea
CID 108876008
2-[cyclopropylmethyl-[3-[(3,4-dimethoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073765
1-(3,4-dimethoxyphenyl)-3-[(3S,4R)-4-methoxyoxolan-3-yl]urea
CID 131911929
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)N[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)cc1OC.
What is the InChIKey of 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?
The InChIKey is MAVSKPSOAUMIOG-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-23(2)19(25)9-16-11-24-10-14(7-15(24)12-29-16)22-20(26)21-13-5-6-17(27-3)18(8-13)28-4/h5-6,8,14-16H,7,9-12H2,1-4H3,(H2,21,22,26)/t14-,15+,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 406.48 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154819103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).