1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone

C28H36N6O — CID 90232209

IUPAC1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cnn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)c1
InChIInChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/t21-,24-/m1/s1
InChIKeyCLHWAAAYYHMVJX-ZJSXRUAMSA-N
MW472.64 g/mol
LogP3.16
Rot. Bonds6

About 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone

1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 90232209) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone
PubChem CID90232209
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cnn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)c1
InChIInChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/t21-,24-/m1/s1
InChIKeyCLHWAAAYYHMVJX-ZJSXRUAMSA-N
XLogP3.16
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone (CID 90232209) is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone is Cc1cnn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)c1.
What is the InChIKey of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is CLHWAAAYYHMVJX-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/t21-,24-/m1/s1.
What are the key properties of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone?
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 472.64 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90232209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).