(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

C20H19ClN4O3 — CID 56947557

IUPAC(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
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C20H19ClN4O3/c1-25-18(26)20(24-19(25)22)14-7-11(12-6-13(21)9-23-8-12)2-3-16(14)28-17-4-5-27-10-15(17)20/h2-3,6-9,15,17H,4-5,10H2,1H3,(H2,22,24)/t15-,17-,20-/m0/s1
InChIKeyVCJJWRHVWDIJCQ-KNBMTAEXSA-N
MW398.85 g/mol
LogP2.18
Rot. Bonds1

About (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

(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 (PubChem CID 56947557) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56947557
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name(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
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C20H19ClN4O3/c1-25-18(26)20(24-19(25)22)14-7-11(12-6-13(21)9-23-8-12)2-3-16(14)28-17-4-5-27-10-15(17)20/h2-3,6-9,15,17H,4-5,10H2,1H3,(H2,22,24)/t15-,17-,20-/m0/s1
InChIKeyVCJJWRHVWDIJCQ-KNBMTAEXSA-N
XLogP2.18
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is VCJJWRHVWDIJCQ-KNBMTAEXSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-25-18(26)20(24-19(25)22)14-7-11(12-6-13(21)9-23-8-12)2-3-16(14)28-17-4-5-27-10-15(17)20/h2-3,6-9,15,17H,4-5,10H2,1H3,(H2,22,24)/t15-,17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.85 g/mol, XLogP of 2.18, 1 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-(5-chloro-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 56947557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).