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

C28H37N5O3 — CID 90231985

IUPAC1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1
InChIInChI=1S/C28H37N5O3/c1-20-17-32(24(16-29-20)27(35)31-9-11-36-12-10-31)18-25(34)33-19-28(2,3)26-23(33)14-22(15-30-26)13-21-7-5-4-6-8-21/h4-8,14-15,20,24,29H,9-13,16-19H2,1-3H3/t20-,24-/m1/s1
InChIKeyOVTBGVLYQSDVGG-HYBUGGRVSA-N
MW491.64 g/mol
LogP1.82
Rot. Bonds5

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

1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 90231985) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
PubChem CID90231985
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1
InChIInChI=1S/C28H37N5O3/c1-20-17-32(24(16-29-20)27(35)31-9-11-36-12-10-31)18-25(34)33-19-28(2,3)26-23(33)14-22(15-30-26)13-21-7-5-4-6-8-21/h4-8,14-15,20,24,29H,9-13,16-19H2,1-3H3/t20-,24-/m1/s1
InChIKeyOVTBGVLYQSDVGG-HYBUGGRVSA-N
XLogP1.82
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)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-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone (CID 90231985) is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1.
What is the InChIKey of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is OVTBGVLYQSDVGG-HYBUGGRVSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-20-17-32(24(16-29-20)27(35)31-9-11-36-12-10-31)18-25(34)33-19-28(2,3)26-23(33)14-22(15-30-26)13-21-7-5-4-6-8-21/h4-8,14-15,20,24,29H,9-13,16-19H2,1-3H3/t20-,24-/m1/s1.
What are the key properties of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 491.64 g/mol, XLogP of 1.82, 5 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-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90231985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).