2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide

C22H23N5O3 — CID 157265556

IUPAC2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide
SMILESCOC1=NCc2cc(CC(=O)N[C@@H](c3ccccc3)c3ccnn3C)nc(CO)c21
InChIInChI=1S/C22H23N5O3/c1-27-18(8-9-24-27)21(14-6-4-3-5-7-14)26-19(29)11-16-10-15-12-23-22(30-2)20(15)17(13-28)25-16/h3-10,21,28H,11-13H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyAXYKHLDJDDYLCV-NRFANRHFSA-N
MW405.46 g/mol
LogP1.66
Rot. Bonds6

About 2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide

2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide (PubChem CID 157265556) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide
PubChem CID157265556
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide
SMILESCOC1=NCc2cc(CC(=O)N[C@@H](c3ccccc3)c3ccnn3C)nc(CO)c21
InChIInChI=1S/C22H23N5O3/c1-27-18(8-9-24-27)21(14-6-4-3-5-7-14)26-19(29)11-16-10-15-12-23-22(30-2)20(15)17(13-28)25-16/h3-10,21,28H,11-13H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyAXYKHLDJDDYLCV-NRFANRHFSA-N
XLogP1.66
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one
CID 149499510
2-[3-methoxy-4-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 161137251
N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 158823369
N-benzhydryl-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 38900998
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CID 55388733
N-[(1R)-1-phenylethyl]-2-(3-phenylmethoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)acetamide
CID 158141525
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CID 17427445
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CID 138024156
2-(3-methoxyphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 51187291
2-(4-methoxyphenyl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 42907688
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide?
The IUPAC name of 2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide (CID 157265556) is 2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide is COC1=NCc2cc(CC(=O)N[C@@H](c3ccccc3)c3ccnn3C)nc(CO)c21.
What is the InChIKey of 2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide?
The InChIKey is AXYKHLDJDDYLCV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-27-18(8-9-24-27)21(14-6-4-3-5-7-14)26-19(29)11-16-10-15-12-23-22(30-2)20(15)17(13-28)25-16/h3-10,21,28H,11-13H2,1-2H3,(H,26,29)/t21-/m0/s1.
What are the key properties of 2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide?
2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide has a molecular weight of 405.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide is sourced from PubChem (CID 157265556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).