[(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

C21H36N4O2 — CID 26228411

IUPAC[(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
SMILESCCCCN(C)[C@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1
InChIInChI=1S/C21H36N4O2/c1-5-6-9-23(4)17-7-8-19-18(14-17)20(22-25(19)15-16(2)3)21(26)24-10-12-27-13-11-24/h16-17H,5-15H2,1-4H3/t17-/m0/s1
InChIKeyGKQIRODLQGNIBI-KRWDZBQOSA-N
MW376.55 g/mol
LogP2.60
Rot. Bonds7

About [(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

[(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 26228411) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is [(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
PubChem CID26228411
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name[(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
SMILESCCCCN(C)[C@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1
InChIInChI=1S/C21H36N4O2/c1-5-6-9-23(4)17-7-8-19-18(14-17)20(22-25(19)15-16(2)3)21(26)24-10-12-27-13-11-24/h16-17H,5-15H2,1-4H3/t17-/m0/s1
InChIKeyGKQIRODLQGNIBI-KRWDZBQOSA-N
XLogP2.60
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (CID 26228411) is [(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is CCCCN(C)[C@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1.
What is the InChIKey of [(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is GKQIRODLQGNIBI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-6-9-23(4)17-7-8-19-18(14-17)20(22-25(19)15-16(2)3)21(26)24-10-12-27-13-11-24/h16-17H,5-15H2,1-4H3/t17-/m0/s1.
What are the key properties of [(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
[(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 376.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[butyl(methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 26228411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).