[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol

C20H23Cl3N4O2 — CID 138544763

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4c(Cl)ccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C20H23Cl3N4O2/c1-11-18(24)20(10-29-11)4-6-27(7-5-20)19-15(9-28)26-14(8-25-19)16-12(21)2-3-13(22)17(16)23/h2-3,8,11,18,28H,4-7,9-10,24H2,1H3/t11-,18+/m0/s1
InChIKeyFSDFNQFSSHKSCI-BBATYDOGSA-N
MW457.79 g/mol
LogP3.93
Rot. Bonds3

About [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol (PubChem CID 138544763) has the molecular formula C20H23Cl3N4O2 and a molecular weight of 457.79 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol
PubChem CID138544763
Molecular FormulaC20H23Cl3N4O2
Molecular Weight457.79 g/mol
Exact Mass456.09
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4c(Cl)ccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C20H23Cl3N4O2/c1-11-18(24)20(10-29-11)4-6-27(7-5-20)19-15(9-28)26-14(8-25-19)16-12(21)2-3-13(22)17(16)23/h2-3,8,11,18,28H,4-7,9-10,24H2,1H3/t11-,18+/m0/s1
InChIKeyFSDFNQFSSHKSCI-BBATYDOGSA-N
XLogP3.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.79
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol?
The IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol (CID 138544763) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol?
The canonical SMILES for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol is C[C@@H]1OCC2(CCN(c3ncc(-c4c(Cl)ccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N.
What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol?
The InChIKey is FSDFNQFSSHKSCI-BBATYDOGSA-N. The full InChI is InChI=1S/C20H23Cl3N4O2/c1-11-18(24)20(10-29-11)4-6-27(7-5-20)19-15(9-28)26-14(8-25-19)16-12(21)2-3-13(22)17(16)23/h2-3,8,11,18,28H,4-7,9-10,24H2,1H3/t11-,18+/m0/s1.
What are the key properties of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol?
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol has a molecular weight of 457.79 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol is sourced from PubChem (CID 138544763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).