(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide

C26H35N5O2 — CID 90232137

IUPAC(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1
InChIInChI=1S/C26H35N5O2/c1-18-15-30(22(14-27-18)25(33)29(4)5)16-23(32)31-17-26(2,3)24-21(31)12-20(13-28-24)11-19-9-7-6-8-10-19/h6-10,12-13,18,22,27H,11,14-17H2,1-5H3/t18-,22-/m1/s1
InChIKeyWVYSFJMJSGWZGD-XMSQKQJNSA-N
MW449.60 g/mol
LogP2.05
Rot. Bonds5

About (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide

(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide (PubChem CID 90232137) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide
PubChem CID90232137
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1
InChIInChI=1S/C26H35N5O2/c1-18-15-30(22(14-27-18)25(33)29(4)5)16-23(32)31-17-26(2,3)24-21(31)12-20(13-28-24)11-19-9-7-6-8-10-19/h6-10,12-13,18,22,27H,11,14-17H2,1-5H3/t18-,22-/m1/s1
InChIKeyWVYSFJMJSGWZGD-XMSQKQJNSA-N
XLogP2.05
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide?
The IUPAC name of (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide (CID 90232137) is (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide.
What is the SMILES notation for (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide?
The canonical SMILES for (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1.
What is the InChIKey of (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide?
The InChIKey is WVYSFJMJSGWZGD-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-18-15-30(22(14-27-18)25(33)29(4)5)16-23(32)31-17-26(2,3)24-21(31)12-20(13-28-24)11-19-9-7-6-8-10-19/h6-10,12-13,18,22,27H,11,14-17H2,1-5H3/t18-,22-/m1/s1.
What are the key properties of (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide?
(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide is sourced from PubChem (CID 90232137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).