(3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C12H18ClN5O — CID 155164160

IUPAC(3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Cl)nn3)CC2)[C@@H]1N
InChIInChI=1S/C12H18ClN5O/c1-8-10(14)12(7-19-8)2-4-18(5-3-12)11-15-6-9(13)16-17-11/h6,8,10H,2-5,7,14H2,1H3/t8-,10+/m0/s1
InChIKeyIMRODKIXPNFHPY-WCBMZHEXSA-N
MW283.76 g/mol
LogP0.86
Rot. Bonds1

About (3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 155164160) has the molecular formula C12H18ClN5O and a molecular weight of 283.76 g/mol. Its IUPAC name is (3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID155164160
Molecular FormulaC12H18ClN5O
Molecular Weight283.76 g/mol
Exact Mass283.12
IUPAC Name(3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Cl)nn3)CC2)[C@@H]1N
InChIInChI=1S/C12H18ClN5O/c1-8-10(14)12(7-19-8)2-4-18(5-3-12)11-15-6-9(13)16-17-11/h6,8,10H,2-5,7,14H2,1H3/t8-,10+/m0/s1
InChIKeyIMRODKIXPNFHPY-WCBMZHEXSA-N
XLogP0.86
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 155164160) is (3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Cl)nn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is IMRODKIXPNFHPY-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H18ClN5O/c1-8-10(14)12(7-19-8)2-4-18(5-3-12)11-15-6-9(13)16-17-11/h6,8,10H,2-5,7,14H2,1H3/t8-,10+/m0/s1.
What are the key properties of (3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 283.76 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 155164160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).