(4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide

C18H23N5O3 — CID 167843153

IUPAC(4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
SMILESCN1C[C@@H]2CCCN(C(=O)Nc3ccc(C4=NNC(=O)CO4)cc3)[C@@H]2C1
InChIInChI=1S/C18H23N5O3/c1-22-9-13-3-2-8-23(15(13)10-22)18(25)19-14-6-4-12(5-7-14)17-21-20-16(24)11-26-17/h4-7,13,15H,2-3,8-11H2,1H3,(H,19,25)(H,20,24)/t13-,15+/m0/s1
InChIKeyKFYUKPWTXWRPHA-DZGCQCFKSA-N
MW357.41 g/mol
LogP1.05
Rot. Bonds2

About (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide

(4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide (PubChem CID 167843153) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
PubChem CID167843153
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
SMILESCN1C[C@@H]2CCCN(C(=O)Nc3ccc(C4=NNC(=O)CO4)cc3)[C@@H]2C1
InChIInChI=1S/C18H23N5O3/c1-22-9-13-3-2-8-23(15(13)10-22)18(25)19-14-6-4-12(5-7-14)17-21-20-16(24)11-26-17/h4-7,13,15H,2-3,8-11H2,1H3,(H,19,25)(H,20,24)/t13-,15+/m0/s1
InChIKeyKFYUKPWTXWRPHA-DZGCQCFKSA-N
XLogP1.05
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide with MolForge

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Related Compounds

(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 96997650
(4aR,7aR)-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 136783606
(4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 128911195
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)benzoic acid
CID 65319992
(3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 97260691
2-cyclopentyl-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 71939005
N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(4-fluorophenyl)piperidine-1-carboxamide
CID 59558062
2-cyclopentyl-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]pyrrolidine-1-carboxamide
CID 87035105
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CID 71889554
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CID 95770882
2-cyclopentyl-N-[4-[2-(diethylamino)-2-oxoethyl]phenyl]pyrrolidine-1-carboxamide
CID 87035128
N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
CID 70829641

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The IUPAC name of (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide (CID 167843153) is (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide.
What is the SMILES notation for (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The canonical SMILES for (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide is CN1C[C@@H]2CCCN(C(=O)Nc3ccc(C4=NNC(=O)CO4)cc3)[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The InChIKey is KFYUKPWTXWRPHA-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-22-9-13-3-2-8-23(15(13)10-22)18(25)19-14-6-4-12(5-7-14)17-21-20-16(24)11-26-17/h4-7,13,15H,2-3,8-11H2,1H3,(H,19,25)(H,20,24)/t13-,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
(4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide is sourced from PubChem (CID 167843153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).