2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one

C29H27N3O2 — CID 134177155

IUPAC2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1ccc(Oc2ccc(C(C)Nc3nccc4c3CN(Cc3ccccc3)C4=O)cc2)cc1
InChIInChI=1S/C29H27N3O2/c1-20-8-12-24(13-9-20)34-25-14-10-23(11-15-25)21(2)31-28-27-19-32(18-22-6-4-3-5-7-22)29(33)26(27)16-17-30-28/h3-17,21H,18-19H2,1-2H3,(H,30,31)
InChIKeyVFIXINZHXAKWNE-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.51
Rot. Bonds7

About 2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one

2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 134177155) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID134177155
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1ccc(Oc2ccc(C(C)Nc3nccc4c3CN(Cc3ccccc3)C4=O)cc2)cc1
InChIInChI=1S/C29H27N3O2/c1-20-8-12-24(13-9-20)34-25-14-10-23(11-15-25)21(2)31-28-27-19-32(18-22-6-4-3-5-7-22)29(33)26(27)16-17-30-28/h3-17,21H,18-19H2,1-2H3,(H,30,31)
InChIKeyVFIXINZHXAKWNE-UHFFFAOYSA-N
XLogP6.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)methyl]-4-(1-phenylethylamino)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176581
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-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176891
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
methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261121
4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
CID 126498240
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288
4-[(3-fluorophenyl)methyl]-N-[1-(4-methylphenyl)ethyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine
CID 146274015
4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228791

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 134177155) is 2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one is Cc1ccc(Oc2ccc(C(C)Nc3nccc4c3CN(Cc3ccccc3)C4=O)cc2)cc1.
What is the InChIKey of 2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is VFIXINZHXAKWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-20-8-12-24(13-9-20)34-25-14-10-23(11-15-25)21(2)31-28-27-19-32(18-22-6-4-3-5-7-22)29(33)26(27)16-17-30-28/h3-17,21H,18-19H2,1-2H3,(H,30,31).
What are the key properties of 2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 449.55 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 134177155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).