(4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

C22H23N3O4 — CID 56947699

IUPAC(4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCOc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1
InChIInChI=1S/C22H23N3O4/c1-25-20(26)22(24-21(25)23)16-11-14(13-4-3-5-15(10-13)27-2)6-7-18(16)29-19-8-9-28-12-17(19)22/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H2,23,24)/t17-,19-,22-/m0/s1
InChIKeyBWRXNKMJTLMWHA-JLMWRMLUSA-N
MW393.44 g/mol
LogP2.14
Rot. Bonds2

About (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

(4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 56947699) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
PubChem CID56947699
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCOc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1
InChIInChI=1S/C22H23N3O4/c1-25-20(26)22(24-21(25)23)16-11-14(13-4-3-5-15(10-13)27-2)6-7-18(16)29-19-8-9-28-12-17(19)22/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H2,23,24)/t17-,19-,22-/m0/s1
InChIKeyBWRXNKMJTLMWHA-JLMWRMLUSA-N
XLogP2.14
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The IUPAC name of (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (CID 56947699) is (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1.
What is the InChIKey of (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is BWRXNKMJTLMWHA-JLMWRMLUSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-25-20(26)22(24-21(25)23)16-11-14(13-4-3-5-15(10-13)27-2)6-7-18(16)29-19-8-9-28-12-17(19)22/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H2,23,24)/t17-,19-,22-/m0/s1.
What are the key properties of (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
(4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 393.44 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-2'-amino-8-(3-methoxyphenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 56947699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).