(2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

C21H23ClN4O3 — CID 143944483

IUPAC(2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCOCCC[C@@H]1C[C@]2(N=C(N)N(C)C2=O)c2cc(-c3cccc(Cl)n3)ccc2O1
InChIInChI=1S/C21H23ClN4O3/c1-26-19(27)21(25-20(26)23)12-14(5-4-10-28-2)29-17-9-8-13(11-15(17)21)16-6-3-7-18(22)24-16/h3,6-9,11,14H,4-5,10,12H2,1-2H3,(H2,23,25)/t14-,21+/m1/s1
InChIKeyKPJSNOAMFXAJNJ-SZNDQCEHSA-N
MW414.89 g/mol
LogP2.96
Rot. Bonds5

About (2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

(2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (PubChem CID 143944483) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is (2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
PubChem CID143944483
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name(2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCOCCC[C@@H]1C[C@]2(N=C(N)N(C)C2=O)c2cc(-c3cccc(Cl)n3)ccc2O1
InChIInChI=1S/C21H23ClN4O3/c1-26-19(27)21(25-20(26)23)12-14(5-4-10-28-2)29-17-9-8-13(11-15(17)21)16-6-3-7-18(22)24-16/h3,6-9,11,14H,4-5,10,12H2,1-2H3,(H2,23,25)/t14-,21+/m1/s1
InChIKeyKPJSNOAMFXAJNJ-SZNDQCEHSA-N
XLogP2.96
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The IUPAC name of (2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (CID 143944483) is (2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for (2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The canonical SMILES for (2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is COCCC[C@@H]1C[C@]2(N=C(N)N(C)C2=O)c2cc(-c3cccc(Cl)n3)ccc2O1.
What is the InChIKey of (2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The InChIKey is KPJSNOAMFXAJNJ-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-26-19(27)21(25-20(26)23)12-14(5-4-10-28-2)29-17-9-8-13(11-15(17)21)16-6-3-7-18(22)24-16/h3,6-9,11,14H,4-5,10,12H2,1-2H3,(H2,23,25)/t14-,21+/m1/s1.
What are the key properties of (2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
(2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one has a molecular weight of 414.89 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 143944483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).