(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one

C22H28N4O4 — CID 129277951

IUPAC(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N(C)[C@]4(C)CO)CC2)cn1
InChIInChI=1S/C22H28N4O4/c1-14-11-17-19(22(2,13-27)25(3)21(17)28)24-20(14)26-9-7-15(8-10-26)30-16-5-6-18(29-4)23-12-16/h5-6,11-12,15,27H,7-10,13H2,1-4H3/t22-/m1/s1
InChIKeySEKNLVNTJLFVQY-JOCHJYFZSA-N
MW412.49 g/mol
LogP2.13
Rot. Bonds5

About (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one

(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277951) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one
PubChem CID129277951
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N(C)[C@]4(C)CO)CC2)cn1
InChIInChI=1S/C22H28N4O4/c1-14-11-17-19(22(2,13-27)25(3)21(17)28)24-20(14)26-9-7-15(8-10-26)30-16-5-6-18(29-4)23-12-16/h5-6,11-12,15,27H,7-10,13H2,1-4H3/t22-/m1/s1
InChIKeySEKNLVNTJLFVQY-JOCHJYFZSA-N
XLogP2.13
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7,7-tetramethylpyrrolo[3,4-b]pyridin-5-one
CID 129277501
[(7S)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,7-dimethyl-5-methylidene-6H-pyrrolo[3,4-b]pyridin-7-yl]methanol
CID 129302130
2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6-[(4-methylphenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 159033154
2-chloro-4-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine
CID 135154666
2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277984
2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277754
6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methyl-1,2-dihydropyrazolo[3,4-b]pyridin-3-one
CID 135154625
7-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-methylpyrano[2,3-b]pyridin-4-one
CID 135154104
6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methyl-1H-pyrazolo[5,4-b]pyridine
CID 135154189
2-[4-[[6-(2-methoxyethoxy)-3-pyridinyl]oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277601
2-amino-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-N,5-dimethylpyridine-3-carboxamide
CID 135154350
1-[2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 135154722

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one (CID 129277951) is (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one is COc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N(C)[C@]4(C)CO)CC2)cn1.
What is the InChIKey of (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SEKNLVNTJLFVQY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-14-11-17-19(22(2,13-27)25(3)21(17)28)24-20(14)26-9-7-15(8-10-26)30-16-5-6-18(29-4)23-12-16/h5-6,11-12,15,27H,7-10,13H2,1-4H3/t22-/m1/s1.
What are the key properties of (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one has a molecular weight of 412.49 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,6,7-trimethylpyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).