8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C26H27N7O2 — CID 134540406

IUPAC8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCn1nccc1CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)C1=O
InChIInChI=1S/C26H27N7O2/c1-30-22(9-12-28-30)17-32-18-33(21-5-3-2-4-6-21)26(25(32)35)10-13-31(14-11-26)24(34)19-7-8-23-20(15-19)16-27-29-23/h2-9,12,15-16H,10-11,13-14,17-18H2,1H3,(H,27,29)
InChIKeyNTRQYYBPUNVFHT-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.78
Rot. Bonds4

About 8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 134540406) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID134540406
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCn1nccc1CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)C1=O
InChIInChI=1S/C26H27N7O2/c1-30-22(9-12-28-30)17-32-18-33(21-5-3-2-4-6-21)26(25(32)35)10-13-31(14-11-26)24(34)19-7-8-23-20(15-19)16-27-29-23/h2-9,12,15-16H,10-11,13-14,17-18H2,1H3,(H,27,29)
InChIKeyNTRQYYBPUNVFHT-UHFFFAOYSA-N
XLogP2.78
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 134540406) is 8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Cn1nccc1CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)C1=O.
What is the InChIKey of 8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is NTRQYYBPUNVFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-30-22(9-12-28-30)17-32-18-33(21-5-3-2-4-6-21)26(25(32)35)10-13-31(14-11-26)24(34)19-7-8-23-20(15-19)16-27-29-23/h2-9,12,15-16H,10-11,13-14,17-18H2,1H3,(H,27,29).
What are the key properties of 8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 469.55 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-indazole-5-carbonyl)-3-[(2-methylpyrazol-3-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 134540406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).