[(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

C22H28N4O3 — CID 129302130

IUPAC[(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
SMILESC=C1N[C@](C)(CO)c2nc(N3CCC(Oc4ccc(OC)nc4)CC3)c(C)cc21
InChIInChI=1S/C22H28N4O3/c1-14-11-18-15(2)25-22(3,13-27)20(18)24-21(14)26-9-7-16(8-10-26)29-17-5-6-19(28-4)23-12-17/h5-6,11-12,16,25,27H,2,7-10,13H2,1,3-4H3/t22-/m1/s1
InChIKeyMGIFUTAOENSEHU-JOCHJYFZSA-N
MW396.49 g/mol
LogP2.62
Rot. Bonds5

About [(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

[(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 (PubChem CID 129302130) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129302130
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[(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
SMILESC=C1N[C@](C)(CO)c2nc(N3CCC(Oc4ccc(OC)nc4)CC3)c(C)cc21
InChIInChI=1S/C22H28N4O3/c1-14-11-18-15(2)25-22(3,13-27)20(18)24-21(14)26-9-7-16(8-10-26)29-17-5-6-19(28-4)23-12-17/h5-6,11-12,16,25,27H,2,7-10,13H2,1,3-4H3/t22-/m1/s1
InChIKeyMGIFUTAOENSEHU-JOCHJYFZSA-N
XLogP2.62
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1N[C@](C)(CO)c2nc(N3CCC(Oc4ccc(OC)nc4)CC3)c(C)cc21.
What is the InChIKey of [(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?
The InChIKey is MGIFUTAOENSEHU-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-11-18-15(2)25-22(3,13-27)20(18)24-21(14)26-9-7-16(8-10-26)29-17-5-6-19(28-4)23-12-17/h5-6,11-12,16,25,27H,2,7-10,13H2,1,3-4H3/t22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 396.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129302130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).