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

C21H19N5O3 — CID 56947420

IUPAC5-[(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
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C21H19N5O3/c1-26-19(27)21(25-20(26)23)15-7-13(14-6-12(8-22)9-24-10-14)2-3-17(15)29-18-4-5-28-11-16(18)21/h2-3,6-7,9-10,16,18H,4-5,11H2,1H3,(H2,23,25)/t16-,18-,21-/m0/s1
InChIKeyVYSWEVZQGBJWAK-MDKPJZGXSA-N
MW389.42 g/mol
LogP1.40
Rot. Bonds1

About 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

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 (PubChem CID 56947420) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID56947420
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name5-[(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
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C21H19N5O3/c1-26-19(27)21(25-20(26)23)15-7-13(14-6-12(8-22)9-24-10-14)2-3-17(15)29-18-4-5-28-11-16(18)21/h2-3,6-7,9-10,16,18H,4-5,11H2,1H3,(H2,23,25)/t16-,18-,21-/m0/s1
InChIKeyVYSWEVZQGBJWAK-MDKPJZGXSA-N
XLogP1.40
TPSA113.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
4-(2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl)-2-(pyridin-3-yl)benzonitrile
CID 11560610
5-(2-amino-1-methyl-5-oxo-4-(3-(pyridin-3-yl)phenyl)-4,5-dihydro-1H-imidazol-4-yl)-2-methoxybenzonitrile
CID 11639859
2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11654224

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is VYSWEVZQGBJWAK-MDKPJZGXSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-26-19(27)21(25-20(26)23)15-7-13(14-6-12(8-22)9-24-10-14)2-3-17(15)29-18-4-5-28-11-16(18)21/h2-3,6-7,9-10,16,18H,4-5,11H2,1H3,(H2,23,25)/t16-,18-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 389.42 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56947420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).