2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

C37H47N7O3 — CID 70687597

IUPAC2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESCc1cc(CC(CC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C37H47N7O3/c1-26-20-27(22-30-24-38-40-35(26)30)21-29(36(46)43-18-10-31(11-19-43)41-14-6-3-7-15-41)23-34(45)42-16-12-32(13-17-42)44-25-33(39-37(44)47)28-8-4-2-5-9-28/h2,4-5,8-9,20,22,24-25,29,31-32H,3,6-7,10-19,21,23H2,1H3,(H,38,40)(H,39,47)
InChIKeyZSBCPISKGMREAX-UHFFFAOYSA-N
MW637.83 g/mol
LogP4.92
Rot. Bonds8

About 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 70687597) has the molecular formula C37H47N7O3 and a molecular weight of 637.83 g/mol. Its IUPAC name is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
PubChem CID70687597
Molecular FormulaC37H47N7O3
Molecular Weight637.83 g/mol
Exact Mass637.37
IUPAC Name2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESCc1cc(CC(CC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C37H47N7O3/c1-26-20-27(22-30-24-38-40-35(26)30)21-29(36(46)43-18-10-31(11-19-43)41-14-6-3-7-15-41)23-34(45)42-16-12-32(13-17-42)44-25-33(39-37(44)47)28-8-4-2-5-9-28/h2,4-5,8-9,20,22,24-25,29,31-32H,3,6-7,10-19,21,23H2,1H3,(H,38,40)(H,39,47)
InChIKeyZSBCPISKGMREAX-UHFFFAOYSA-N
XLogP4.92
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.83
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The IUPAC name of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 70687597) is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is Cc1cc(CC(CC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.
What is the InChIKey of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is ZSBCPISKGMREAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O3/c1-26-20-27(22-30-24-38-40-35(26)30)21-29(36(46)43-18-10-31(11-19-43)41-14-6-3-7-15-41)23-34(45)42-16-12-32(13-17-42)44-25-33(39-37(44)47)28-8-4-2-5-9-28/h2,4-5,8-9,20,22,24-25,29,31-32H,3,6-7,10-19,21,23H2,1H3,(H,38,40)(H,39,47).
What are the key properties of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 637.83 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 70687597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).