N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide

C21H22ClN5O2 — CID 162631237

IUPACN-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide
SMILESCn1ncc2ncc(C(=O)N[C@H]3C[C@H]4CO[C@@H](c5ccc(Cl)cc5)CN4C3)cc21
InChIInChI=1S/C21H22ClN5O2/c1-26-19-6-14(8-23-18(19)9-24-26)21(28)25-16-7-17-12-29-20(11-27(17)10-16)13-2-4-15(22)5-3-13/h2-6,8-9,16-17,20H,7,10-12H2,1H3,(H,25,28)/t16-,17-,20+/m0/s1
InChIKeyVWZPRRZCEHHRLG-ABSDTBQOSA-N
MW411.89 g/mol
LogP2.57
Rot. Bonds3

About N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide

N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide (PubChem CID 162631237) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide
PubChem CID162631237
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide
SMILESCn1ncc2ncc(C(=O)N[C@H]3C[C@H]4CO[C@@H](c5ccc(Cl)cc5)CN4C3)cc21
InChIInChI=1S/C21H22ClN5O2/c1-26-19-6-14(8-23-18(19)9-24-26)21(28)25-16-7-17-12-29-20(11-27(17)10-16)13-2-4-15(22)5-3-13/h2-6,8-9,16-17,20H,7,10-12H2,1H3,(H,25,28)/t16-,17-,20+/m0/s1
InChIKeyVWZPRRZCEHHRLG-ABSDTBQOSA-N
XLogP2.57
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide with MolForge

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Related Compounds

4-acetamido-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]benzamide
CID 155500397
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-amino-1,3-thiazole-5-carboxamide
CID 155497865
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzamide
CID 155501366
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
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 154822709
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-hydroxycyclohexane-1-carboxamide
CID 155501075
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 154820381
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
CID 155492381
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 155505591
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-(methanesulfonamido)acetamide
CID 154815764
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-(dimethylcarbamoylamino)acetamide
CID 155500489
(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide
CID 155505751

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide (CID 162631237) is N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide is Cn1ncc2ncc(C(=O)N[C@H]3C[C@H]4CO[C@@H](c5ccc(Cl)cc5)CN4C3)cc21.
What is the InChIKey of N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide?
The InChIKey is VWZPRRZCEHHRLG-ABSDTBQOSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-26-19-6-14(8-23-18(19)9-24-26)21(28)25-16-7-17-12-29-20(11-27(17)10-16)13-2-4-15(22)5-3-13/h2-6,8-9,16-17,20H,7,10-12H2,1H3,(H,25,28)/t16-,17-,20+/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide?
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 162631237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).