[5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

C25H34N4O2 — CID 146641807

IUPAC[5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCC1CCOCC1)CC2)N1CCCCC1
InChIInChI=1S/C25H34N4O2/c30-25(28-13-5-2-6-14-28)24-22-17-20(26-18-19-11-15-31-16-12-19)9-10-23(22)29(27-24)21-7-3-1-4-8-21/h1,3-4,7-8,19-20,26H,2,5-6,9-18H2
InChIKeyMCVNMVPHDYXYAT-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.37
Rot. Bonds5

About [5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

[5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 146641807) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is [5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID146641807
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name[5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCC1CCOCC1)CC2)N1CCCCC1
InChIInChI=1S/C25H34N4O2/c30-25(28-13-5-2-6-14-28)24-22-17-20(26-18-19-11-15-31-16-12-19)9-10-23(22)29(27-24)21-7-3-1-4-8-21/h1,3-4,7-8,19-20,26H,2,5-6,9-18H2
InChIKeyMCVNMVPHDYXYAT-UHFFFAOYSA-N
XLogP3.37
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 146641807) is [5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is O=C(c1nn(-c2ccccc2)c2c1CC(NCC1CCOCC1)CC2)N1CCCCC1.
What is the InChIKey of [5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is MCVNMVPHDYXYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c30-25(28-13-5-2-6-14-28)24-22-17-20(26-18-19-11-15-31-16-12-19)9-10-23(22)29(27-24)21-7-3-1-4-8-21/h1,3-4,7-8,19-20,26H,2,5-6,9-18H2.
What are the key properties of [5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 422.57 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(oxan-4-ylmethylamino)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 146641807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).