methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate

C28H34FN3O3 — CID 174188197

IUPACmethyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)C1CC2CNCC2N(C(=O)c2c(C)cccc2F)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C28H34FN3O3/c1-17-6-5-9-23(29)25(17)27(33)32-24-16-30-15-19(24)14-22(28(34)35-2)26(32)18-10-12-21(13-11-18)31-20-7-3-4-8-20/h5-6,9-13,19-20,22,24,26,30-31H,3-4,7-8,14-16H2,1-2H3
InChIKeyQTDUDESOHXQHSB-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.45
Rot. Bonds5

About methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate

methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 174188197) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID174188197
Molecular FormulaC28H34FN3O3
Molecular Weight479.60 g/mol
Exact Mass479.26
IUPAC Namemethyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)C1CC2CNCC2N(C(=O)c2c(C)cccc2F)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C28H34FN3O3/c1-17-6-5-9-23(29)25(17)27(33)32-24-16-30-15-19(24)14-22(28(34)35-2)26(32)18-10-12-21(13-11-18)31-20-7-3-4-8-20/h5-6,9-13,19-20,22,24,26,30-31H,3-4,7-8,14-16H2,1-2H3
InChIKeyQTDUDESOHXQHSB-UHFFFAOYSA-N
XLogP4.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

[2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone
CID 174188149
methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate
CID 170687749
1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid
CID 174188168
(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 171362461
(2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 171362473
[2-[4-(cyclopentylamino)phenyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-methylphenyl)methanone
CID 177369510
[(2R)-2-[4-(cyclopentylamino)phenyl]piperidin-1-yl]-(2-fluoro-6-methylphenyl)methanone
CID 146793309
(2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 175550227
(2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide
CID 170687748
(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 171362490
(2,6-difluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595615
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 174188197) is methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate is COC(=O)C1CC2CNCC2N(C(=O)c2c(C)cccc2F)C1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is QTDUDESOHXQHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-17-6-5-9-23(29)25(17)27(33)32-24-16-30-15-19(24)14-22(28(34)35-2)26(32)18-10-12-21(13-11-18)31-20-7-3-4-8-20/h5-6,9-13,19-20,22,24,26,30-31H,3-4,7-8,14-16H2,1-2H3.
What are the key properties of methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate?
methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 174188197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).