(4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one

C16H19N3O3 — CID 66831905

IUPAC(4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(O)ccc1C[C@H]1CCOC[C@@H]12
InChIInChI=1S/C16H19N3O3/c1-19-14(21)16(18-15(19)17)12-7-11(20)3-2-9(12)6-10-4-5-22-8-13(10)16/h2-3,7,10,13,20H,4-6,8H2,1H3,(H2,17,18)/t10-,13+,16?/m1/s1
InChIKeyYZQHPPJQBKZJRF-QWWHPRRQSA-N
MW301.35 g/mol
LogP0.58
Rot. Bonds

About (4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one

(4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one (PubChem CID 66831905) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one
PubChem CID66831905
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(O)ccc1C[C@H]1CCOC[C@@H]12
InChIInChI=1S/C16H19N3O3/c1-19-14(21)16(18-15(19)17)12-7-11(20)3-2-9(12)6-10-4-5-22-8-13(10)16/h2-3,7,10,13,20H,4-6,8H2,1H3,(H2,17,18)/t10-,13+,16?/m1/s1
InChIKeyYZQHPPJQBKZJRF-QWWHPRRQSA-N
XLogP0.58
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one?
The IUPAC name of (4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one (CID 66831905) is (4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one is CN1C(=O)C2(N=C1N)c1cc(O)ccc1C[C@H]1CCOC[C@@H]12.
What is the InChIKey of (4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one?
The InChIKey is YZQHPPJQBKZJRF-QWWHPRRQSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-19-14(21)16(18-15(19)17)12-7-11(20)3-2-9(12)6-10-4-5-22-8-13(10)16/h2-3,7,10,13,20H,4-6,8H2,1H3,(H2,17,18)/t10-,13+,16?/m1/s1.
What are the key properties of (4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one?
(4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one has a molecular weight of 301.35 g/mol, XLogP of 0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-2'-amino-8-hydroxy-3'-methylspiro[1,3,4,4a,5,10a-hexahydrobenzo[g]isochromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 66831905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).