1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C19H31N3O4 — CID 70713520

IUPAC1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO
InChIInChI=1S/C19H31N3O4/c1-13-15(14(2)21(3)20-13)4-5-18(25)22-8-6-19(7-9-22)16(24)12-17(19)26-11-10-23/h16-17,23-24H,4-12H2,1-3H3/t16-,17+/m1/s1
InChIKeySYLFIWCHRKMMAN-SJORKVTESA-N
MW365.47 g/mol
LogP0.72
Rot. Bonds6

About 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 70713520) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID70713520
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO
InChIInChI=1S/C19H31N3O4/c1-13-15(14(2)21(3)20-13)4-5-18(25)22-8-6-19(7-9-22)16(24)12-17(19)26-11-10-23/h16-17,23-24H,4-12H2,1-3H3/t16-,17+/m1/s1
InChIKeySYLFIWCHRKMMAN-SJORKVTESA-N
XLogP0.72
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 70713520) is 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO.
What is the InChIKey of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is SYLFIWCHRKMMAN-SJORKVTESA-N. The full InChI is InChI=1S/C19H31N3O4/c1-13-15(14(2)21(3)20-13)4-5-18(25)22-8-6-19(7-9-22)16(24)12-17(19)26-11-10-23/h16-17,23-24H,4-12H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 365.47 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 70713520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).