1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C28H31N7O4 — CID 15958868

IUPAC1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2ccc(CN(C)C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12
InChIInChI=1S/C28H31N7O4/c1-18-16-33(12-13-34(18)27(37)19-8-6-5-7-9-19)28(38)25(36)21-14-29-24-23(21)22(39-4)15-30-26(24)35-11-10-20(31-35)17-32(2)3/h5-11,14-15,18,29H,12-13,16-17H2,1-4H3/t18-/m1/s1
InChIKeyMPVZOFYVEVMQGE-GOSISDBHSA-N
MW529.60 g/mol
LogP2.37
Rot. Bonds7

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958868) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID15958868
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2ccc(CN(C)C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12
InChIInChI=1S/C28H31N7O4/c1-18-16-33(12-13-34(18)27(37)19-8-6-5-7-9-19)28(38)25(36)21-14-29-24-23(21)22(39-4)15-30-26(24)35-11-10-20(31-35)17-32(2)3/h5-11,14-15,18,29H,12-13,16-17H2,1-4H3/t18-/m1/s1
InChIKeyMPVZOFYVEVMQGE-GOSISDBHSA-N
XLogP2.37
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958868) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2ccc(CN(C)C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is MPVZOFYVEVMQGE-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-18-16-33(12-13-34(18)27(37)19-8-6-5-7-9-19)28(38)25(36)21-14-29-24-23(21)22(39-4)15-30-26(24)35-11-10-20(31-35)17-32(2)3/h5-11,14-15,18,29H,12-13,16-17H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 529.60 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).