1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

C26H25N5O3 — CID 46884755

IUPAC1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cnn(C)c4)ccc2O3)cc2cn[nH]c12
InChIInChI=1S/C26H25N5O3/c1-16-9-18(10-19-13-27-29-24(16)19)25(33)31-7-5-26(6-8-31)12-22(32)21-11-17(3-4-23(21)34-26)20-14-28-30(2)15-20/h3-4,9-11,13-15H,5-8,12H2,1-2H3,(H,27,29)
InChIKeyZWTJBPPTAHUGQN-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.91
Rot. Bonds2

About 1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 46884755) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID46884755
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cnn(C)c4)ccc2O3)cc2cn[nH]c12
InChIInChI=1S/C26H25N5O3/c1-16-9-18(10-19-13-27-29-24(16)19)25(33)31-7-5-26(6-8-31)12-22(32)21-11-17(3-4-23(21)34-26)20-14-28-30(2)15-20/h3-4,9-11,13-15H,5-8,12H2,1-2H3,(H,27,29)
InChIKeyZWTJBPPTAHUGQN-UHFFFAOYSA-N
XLogP3.91
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 46884755) is 1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cnn(C)c4)ccc2O3)cc2cn[nH]c12.
What is the InChIKey of 1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is ZWTJBPPTAHUGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-16-9-18(10-19-13-27-29-24(16)19)25(33)31-7-5-26(6-8-31)12-22(32)21-11-17(3-4-23(21)34-26)20-14-28-30(2)15-20/h3-4,9-11,13-15H,5-8,12H2,1-2H3,(H,27,29).
What are the key properties of 1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 455.52 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 46884755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).