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

C21H22N4O4 — CID 56947558

IUPAC(4aS,10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCOc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1
InChIInChI=1S/C21H22N4O4/c1-25-19(26)21(24-20(25)22)15-8-12(13-7-14(27-2)10-23-9-13)3-4-17(15)29-18-5-6-28-11-16(18)21/h3-4,7-10,16,18H,5-6,11H2,1-2H3,(H2,22,24)/t16-,18-,21-/m0/s1
InChIKeyOSLZQIQVWIVBTD-MDKPJZGXSA-N
MW394.43 g/mol
LogP1.54
Rot. Bonds2

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

(4aS,10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 56947558) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (4aS,10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-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-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
PubChem CID56947558
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(4aS,10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCOc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1
InChIInChI=1S/C21H22N4O4/c1-25-19(26)21(24-20(25)22)15-8-12(13-7-14(27-2)10-23-9-13)3-4-17(15)29-18-5-6-28-11-16(18)21/h3-4,7-10,16,18H,5-6,11H2,1-2H3,(H2,22,24)/t16-,18-,21-/m0/s1
InChIKeyOSLZQIQVWIVBTD-MDKPJZGXSA-N
XLogP1.54
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4r,4a's,10a's)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1-Methyl-3',4',4a',10a'-Tetrahydro-1'h-Spiro[imidazole-4,10'-Pyrano[4,3-B]chromen]-5(1h)-One
CID 56947421
(4s,4a'r,10a's)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1,4a'-Dimethyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[imidazole-4,10'-Pyrano[3,2-B]chromen]-5(1h)-One
CID 56947698
(4s,4a's,10a'r)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[imidazole-4,10'-Pyrano[3,2-B]chromen]-5(1h)-One
CID 56948072
2-Amino-3-methyl-2',7'-dipyridin-3-ylspiro[imidazole-5,9'-xanthene]-4-one
CID 53465113
(4aS,10R,10aS)-2'-amino-8-(5-chloro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56947557
2-Amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
CID 90656183
(1R,4aR,10R,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-1,3'-dimethylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 76318242
2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11516577
2-amino-4-(3-cyclopentyl-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11553983
2-amino-4-(2,3-dihydrobenzofuran-5-yl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11668120
5-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]pyridine-3-carbonitrile
CID 56947420
(4aS,10R,10aS)-2'-amino-8-(5-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56947697

Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-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-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (CID 56947558) is (4aS,10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-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-(5-methoxy-3-pyridinyl)-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-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is COc1cncc(-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-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is OSLZQIQVWIVBTD-MDKPJZGXSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-25-19(26)21(24-20(25)22)15-8-12(13-7-14(27-2)10-23-9-13)3-4-17(15)29-18-5-6-28-11-16(18)21/h3-4,7-10,16,18H,5-6,11H2,1-2H3,(H2,22,24)/t16-,18-,21-/m0/s1.
What are the key properties of (4aS,10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
(4aS,10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 394.43 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-2'-amino-8-(5-methoxy-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 56947558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).