6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one

C25H34N4O3 — CID 90232114

IUPAC6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(=O)n(Cc3ccccc3)cc21
InChIInChI=1S/C25H34N4O3/c1-18-12-27(20(11-26-18)16-32-4)15-24(31)29-17-25(2,3)21-10-23(30)28(14-22(21)29)13-19-8-6-5-7-9-19/h5-10,14,18,20,26H,11-13,15-17H2,1-4H3/t18-,20-/m1/s1
InChIKeyRGEBRWNXQGHJQN-UYAOXDASSA-N
MW438.57 g/mol
LogP1.83
Rot. Bonds6

About 6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one

6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one (PubChem CID 90232114) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one.

Molecular Properties

Compound Name6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one
PubChem CID90232114
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(=O)n(Cc3ccccc3)cc21
InChIInChI=1S/C25H34N4O3/c1-18-12-27(20(11-26-18)16-32-4)15-24(31)29-17-25(2,3)21-10-23(30)28(14-22(21)29)13-19-8-6-5-7-9-19/h5-10,14,18,20,26H,11-13,15-17H2,1-4H3/t18-,20-/m1/s1
InChIKeyRGEBRWNXQGHJQN-UYAOXDASSA-N
XLogP1.83
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one?
The IUPAC name of 6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one (CID 90232114) is 6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one.
What is the SMILES notation for 6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one?
The canonical SMILES for 6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(=O)n(Cc3ccccc3)cc21.
What is the InChIKey of 6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one?
The InChIKey is RGEBRWNXQGHJQN-UYAOXDASSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-18-12-27(20(11-26-18)16-32-4)15-24(31)29-17-25(2,3)21-10-23(30)28(14-22(21)29)13-19-8-6-5-7-9-19/h5-10,14,18,20,26H,11-13,15-17H2,1-4H3/t18-,20-/m1/s1.
What are the key properties of 6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one?
6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one has a molecular weight of 438.57 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one is sourced from PubChem (CID 90232114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).