[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone

C17H24N2O4 — CID 125118078

IUPAC[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CC[C@H]3CNC[C@H]3C2)cc1OC
InChIInChI=1S/C17H24N2O4/c1-21-14-7-16(23-3)15(22-2)6-13(14)17(20)19-5-4-11-8-18-9-12(11)10-19/h6-7,11-12,18H,4-5,8-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyCTLFGQRJDKZHPM-RYUDHWBXSA-N
MW320.39 g/mol
LogP1.39
Rot. Bonds4

About [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone

[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone (PubChem CID 125118078) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone
PubChem CID125118078
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CC[C@H]3CNC[C@H]3C2)cc1OC
InChIInChI=1S/C17H24N2O4/c1-21-14-7-16(23-3)15(22-2)6-13(14)17(20)19-5-4-11-8-18-9-12(11)10-19/h6-7,11-12,18H,4-5,8-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyCTLFGQRJDKZHPM-RYUDHWBXSA-N
XLogP1.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 66291347
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 66212578
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177
(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 80658518
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120658746
[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 70705758
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 66210628
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119623457
(4-methylpiperidin-1-yl)-[1-(2,4,5-trimethoxybenzoyl)piperidin-4-yl]methanone
CID 55949816

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone (CID 125118078) is [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone is COc1cc(OC)c(C(=O)N2CC[C@H]3CNC[C@H]3C2)cc1OC.
What is the InChIKey of [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone?
The InChIKey is CTLFGQRJDKZHPM-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-21-14-7-16(23-3)15(22-2)6-13(14)17(20)19-5-4-11-8-18-9-12(11)10-19/h6-7,11-12,18H,4-5,8-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone?
[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone has a molecular weight of 320.39 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 125118078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).