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

C37H46N6O3 — CID 70681270

IUPAC2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESCc1cc(CC(CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C37H46N6O3/c1-25-19-26(21-30-24-38-40-35(25)30)20-29(37(46)43-17-11-31(12-18-43)41-13-5-2-6-14-41)23-34(44)42-15-9-27(10-16-42)32-22-28-7-3-4-8-33(28)39-36(32)45/h3-4,7-8,19,21-22,24,27,29,31H,2,5-6,9-18,20,23H2,1H3,(H,38,40)(H,39,45)
InChIKeyLXIFAYJFJACLAX-UHFFFAOYSA-N
MW622.81 g/mol
LogP5.14
Rot. Bonds7

About 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1H-quinolin-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-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 70681270) has the molecular formula C37H46N6O3 and a molecular weight of 622.81 g/mol. Its IUPAC name is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1H-quinolin-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-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
PubChem CID70681270
Molecular FormulaC37H46N6O3
Molecular Weight622.81 g/mol
Exact Mass622.36
IUPAC Name2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESCc1cc(CC(CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C37H46N6O3/c1-25-19-26(21-30-24-38-40-35(25)30)20-29(37(46)43-17-11-31(12-18-43)41-13-5-2-6-14-41)23-34(44)42-15-9-27(10-16-42)32-22-28-7-3-4-8-33(28)39-36(32)45/h3-4,7-8,19,21-22,24,27,29,31H,2,5-6,9-18,20,23H2,1H3,(H,38,40)(H,39,45)
InChIKeyLXIFAYJFJACLAX-UHFFFAOYSA-N
XLogP5.14
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione with MolForge

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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-1H-quinolin-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-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 70681270) is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1H-quinolin-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-1H-quinolin-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-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is Cc1cc(CC(CC(=O)N2CCC(c3cc4ccccc4[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-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is LXIFAYJFJACLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O3/c1-25-19-26(21-30-24-38-40-35(25)30)20-29(37(46)43-17-11-31(12-18-43)41-13-5-2-6-14-41)23-34(44)42-15-9-27(10-16-42)32-22-28-7-3-4-8-33(28)39-36(32)45/h3-4,7-8,19,21-22,24,27,29,31H,2,5-6,9-18,20,23H2,1H3,(H,38,40)(H,39,45).
What are the key properties of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1H-quinolin-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-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 622.81 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 70681270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).