N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide

C21H23N5O5 — CID 72548948

IUPAC—
SMILESCOc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)C(C)(C)O3)cn1
InChIInChI=1S/C21H23N5O5/c1-19(2)20(9-29-10-20)21(11-30-18(22)26-21)13-6-12(4-5-15(13)31-19)25-17(27)14-7-24-16(28-3)8-23-14/h4-8H,9-11H2,1-3H3,(H2,22,26)(H,25,27)/t21-/m0/s1
InChIKeyWZWNQLAVZZUSHH-NRFANRHFSA-N
MW425.45 g/mol
LogP1.47
Rot. Bonds3

About N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide

N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide (PubChem CID 72548948) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol.

Molecular Properties

Compound NameN-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide
PubChem CID72548948
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name—
SMILESCOc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)C(C)(C)O3)cn1
InChIInChI=1S/C21H23N5O5/c1-19(2)20(9-29-10-20)21(11-30-18(22)26-21)13-6-12(4-5-15(13)31-19)25-17(27)14-7-24-16(28-3)8-23-14/h4-8H,9-11H2,1-3H3,(H2,22,26)(H,25,27)/t21-/m0/s1
InChIKeyWZWNQLAVZZUSHH-NRFANRHFSA-N
XLogP1.47
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide (CID 72548948) is not available.
What is the SMILES notation for N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)C(C)(C)O3)cn1.
What is the InChIKey of N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is WZWNQLAVZZUSHH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-19(2)20(9-29-10-20)21(11-30-18(22)26-21)13-6-12(4-5-15(13)31-19)25-17(27)14-7-24-16(28-3)8-23-14/h4-8H,9-11H2,1-3H3,(H2,22,26)(H,25,27)/t21-/m0/s1.
What are the key properties of N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide?
N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 72548948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).