1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one

C28H37N5O2 — CID 90232154

IUPAC1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1
InChIInChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/t20-,23-/m1/s1
InChIKeyALAFRPAHGDJVFE-NFBKMPQASA-N
MW475.64 g/mol
LogP2.58
Rot. Bonds6

About 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one

1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (PubChem CID 90232154) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
PubChem CID90232154
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1
InChIInChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/t20-,23-/m1/s1
InChIKeyALAFRPAHGDJVFE-NFBKMPQASA-N
XLogP2.58
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (CID 90232154) is 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1.
What is the InChIKey of 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is ALAFRPAHGDJVFE-NFBKMPQASA-N. The full InChI is InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/t20-,23-/m1/s1.
What are the key properties of 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 475.64 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90232154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).