N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide

C21H24ClN3O2 — CID 155508939

IUPACN-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)c(C)n1
InChIInChI=1S/C21H24ClN3O2/c1-13-3-8-19(14(2)23-13)21(26)24-17-9-18-12-27-20(11-25(18)10-17)15-4-6-16(22)7-5-15/h3-8,17-18,20H,9-12H2,1-2H3,(H,24,26)/t17-,18+,20-/m1/s1
InChIKeyMJPRKCCNPZJOCY-WSTZPKSXSA-N
MW385.90 g/mol
LogP3.30
Rot. Bonds3

About N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide

N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide (PubChem CID 155508939) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide
PubChem CID155508939
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC NameN-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)c(C)n1
InChIInChI=1S/C21H24ClN3O2/c1-13-3-8-19(14(2)23-13)21(26)24-17-9-18-12-27-20(11-25(18)10-17)15-4-6-16(22)7-5-15/h3-8,17-18,20H,9-12H2,1-2H3,(H,24,26)/t17-,18+,20-/m1/s1
InChIKeyMJPRKCCNPZJOCY-WSTZPKSXSA-N
XLogP3.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide (CID 155508939) is N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide is Cc1ccc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)c(C)n1.
What is the InChIKey of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide?
The InChIKey is MJPRKCCNPZJOCY-WSTZPKSXSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-13-3-8-19(14(2)23-13)21(26)24-17-9-18-12-27-20(11-25(18)10-17)15-4-6-16(22)7-5-15/h3-8,17-18,20H,9-12H2,1-2H3,(H,24,26)/t17-,18+,20-/m1/s1.
What are the key properties of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide?
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide has a molecular weight of 385.90 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155508939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).