1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C34H35N11O7 — CID 135465407

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C24H23N7O4.C10H12N4O3/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h3-7,12-14,25H,8-11H2,1-2H3;4-7,15H,1-3H2,(H,11,12,16)/t;6-,7+/m.0/s1
InChIKeyNULPLBDKCYPTAG-HLISZSCWSA-N
MW709.72 g/mol
LogP1.42
Rot. Bonds7

About 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135465407) has the molecular formula C34H35N11O7 and a molecular weight of 709.72 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135465407
Molecular FormulaC34H35N11O7
Molecular Weight709.72 g/mol
Exact Mass709.27
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C24H23N7O4.C10H12N4O3/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h3-7,12-14,25H,8-11H2,1-2H3;4-7,15H,1-3H2,(H,11,12,16)/t;6-,7+/m.0/s1
InChIKeyNULPLBDKCYPTAG-HLISZSCWSA-N
XLogP1.42
TPSA219.34 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.72
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen
CID 144823910
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione
CID 86274793
1-[4-[[3-(hydroxymethyl)phenyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;methane
CID 160515526
1-[4-(3,4-dihydroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 86274792
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[4-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958774
ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 24874923
1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 146231455
1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 71026028
1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279800
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958728
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958865
1-(4-benzoyl-3-methylpiperazin-1-yl)-2-[7-[3-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 67478528

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135465407) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is NULPLBDKCYPTAG-HLISZSCWSA-N. The full InChI is InChI=1S/C24H23N7O4.C10H12N4O3/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h3-7,12-14,25H,8-11H2,1-2H3;4-7,15H,1-3H2,(H,11,12,16)/t;6-,7+/m.0/s1.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 709.72 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135465407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).