2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one

C24H25N3O3 — CID 134176891

IUPAC2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2N[C@@H](C)c2ccc(Oc3ccc(OC)cc3)cc2)C1=O
InChIInChI=1S/C24H25N3O3/c1-4-27-15-22-21(24(27)28)13-14-25-23(22)26-16(2)17-5-7-19(8-6-17)30-20-11-9-18(29-3)10-12-20/h5-14,16H,4,15H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyBFVKXBUPIFCYEV-INIZCTEOSA-N
MW403.48 g/mol
LogP5.03
Rot. Bonds7

About 2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one

2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 134176891) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID134176891
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2N[C@@H](C)c2ccc(Oc3ccc(OC)cc3)cc2)C1=O
InChIInChI=1S/C24H25N3O3/c1-4-27-15-22-21(24(27)28)13-14-25-23(22)26-16(2)17-5-7-19(8-6-17)30-20-11-9-18(29-3)10-12-20/h5-14,16H,4,15H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyBFVKXBUPIFCYEV-INIZCTEOSA-N
XLogP5.03
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-4-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176751
2-ethyl-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176768
2-[(4-methoxyphenyl)methyl]-4-(1-phenylethylamino)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176581
2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134177155
6-amino-2-ethyl-4-[[(1S)-1-[4-(4-methylphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176760
2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174229087
4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228771
2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174229166
4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 139426654
4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228949
4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174229217
3-fluoro-2-[1-(4-methoxyphenyl)ethylamino]pyridine-4-carboxylic acid
CID 105382448

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 134176891) is 2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one is CCN1Cc2c(ccnc2N[C@@H](C)c2ccc(Oc3ccc(OC)cc3)cc2)C1=O.
What is the InChIKey of 2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is BFVKXBUPIFCYEV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-4-27-15-22-21(24(27)28)13-14-25-23(22)26-16(2)17-5-7-19(8-6-17)30-20-11-9-18(29-3)10-12-20/h5-14,16H,4,15H2,1-3H3,(H,25,26)/t16-/m0/s1.
What are the key properties of 2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 403.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 134176891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).