5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one

C24H26N4O2 — CID 121248205

IUPAC5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one
SMILESCC(C)[C@H](N)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
InChIInChI=1S/C24H26N4O2/c1-16(2)23(25)24(17-7-5-4-6-8-17)30-20-10-11-21-18(13-20)14-26-28(21)19-9-12-22(29)27(3)15-19/h4-16,23-24H,25H2,1-3H3/t23-,24+/m0/s1
InChIKeyCLNDHBCAURHDQF-BJKOFHAPSA-N
MW402.50 g/mol
LogP3.83
Rot. Bonds6

About 5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one

5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one (PubChem CID 121248205) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one
PubChem CID121248205
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one
SMILESCC(C)[C@H](N)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
InChIInChI=1S/C24H26N4O2/c1-16(2)23(25)24(17-7-5-4-6-8-17)30-20-10-11-21-18(13-20)14-26-28(21)19-9-12-22(29)27(3)15-19/h4-16,23-24H,25H2,1-3H3/t23-,24+/m0/s1
InChIKeyCLNDHBCAURHDQF-BJKOFHAPSA-N
XLogP3.83
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one (CID 121248205) is 5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one is CC(C)[C@H](N)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1.
What is the InChIKey of 5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is CLNDHBCAURHDQF-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16(2)23(25)24(17-7-5-4-6-8-17)30-20-10-11-21-18(13-20)14-26-28(21)19-9-12-22(29)27(3)15-19/h4-16,23-24H,25H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of 5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one?
5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 402.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R,2S)-2-amino-3-methyl-1-phenylbutoxy]indazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 121248205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).