1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone

C53H60N14O9 — CID 157410942

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 157410942) has the molecular formula C53H60N14O9 and a molecular weight of 1037.15 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone
• PubChem CID: 157410942
• Molecular Formula: C53H60N14O9
• Molecular Weight: 1037.15 g/mol
• Exact Mass: 1036.47
• IUPAC Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone
• SMILES: C.CCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1.CCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)O)c[nH]c23)n1.C[C@@H]1CNCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C26H27N7O4.C14H13N5O4.C12H16N2O.CH4/c1-4-20-29-15-33(30-20)24-22-21(19(37-3)13-28-24)18(12-27-22)23(34)26(36)31-10-11-32(16(2)14-31)25(35)17-8-6-5-7-9-17;1-3-9-17-6-19(18-9)13-11-10(8(23-2)5-16-13)7(4-15-11)12(20)14(21)22;1-10-9-13-7-8-14(10)12(15)11-5-3-2-4-6-11;/h5-9,12-13,15-16,27H,4,10-11,14H2,1-3H3;4-6,15H,3H2,1-2H3,(H,21,22);2-6,10,13H,7-9H2,1H3;1H4/t16-;;10-;/m1.1./s1
• InChIKey: BOGZIQVLWUXMHK-CUMCYJTPSA-N
• XLogP: 5.01
• TPSA: 281.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.15
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone?

The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone (CID 157410942) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone.

What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone?

The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone is C.CCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1.CCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)O)c[nH]c23)n1.C[C@@H]1CNCCN1C(=O)c1ccccc1.

What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone?

The InChIKey is BOGZIQVLWUXMHK-CUMCYJTPSA-N. The full InChI is InChI=1S/C26H27N7O4.C14H13N5O4.C12H16N2O.CH4/c1-4-20-29-15-33(30-20)24-22-21(19(37-3)13-28-24)18(12-27-22)23(34)26(36)31-10-11-32(16(2)14-31)25(35)17-8-6-5-7-9-17;1-3-9-17-6-19(18-9)13-11-10(8(23-2)5-16-13)7(4-15-11)12(20)14(21)22;1-10-9-13-7-8-14(10)12(15)11-5-3-2-4-6-11;/h5-9,12-13,15-16,27H,4,10-11,14H2,1-3H3;4-6,15H,3H2,1-2H3,(H,21,22);2-6,10,13H,7-9H2,1H3;1H4/t16-;;10-;/m1.1./s1.

What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone?

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 1037.15 g/mol, XLogP of 5.01, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 157410942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).