(1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile

C27H24N2O2 — CID 10597587

IUPAC(1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile
SMILESCOc1ccc([C@@H]2[C@@H](C)[C@H](c3ccc(C)cc3)C(C#N)=C3Oc4ccccc4N32)cc1
InChIInChI=1S/C27H24N2O2/c1-17-8-10-19(11-9-17)25-18(2)26(20-12-14-21(30-3)15-13-20)29-23-6-4-5-7-24(23)31-27(29)22(25)16-28/h4-15,18,25-26H,1-3H3/t18-,25+,26-/m0/s1
InChIKeyHTBBAYFUVUGYQR-IMDCKVJKSA-N
MW408.50 g/mol
LogP6.11
Rot. Bonds3

About (1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile

(1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile (PubChem CID 10597587) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name(1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile
PubChem CID10597587
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name(1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile
SMILESCOc1ccc([C@@H]2[C@@H](C)[C@H](c3ccc(C)cc3)C(C#N)=C3Oc4ccccc4N32)cc1
InChIInChI=1S/C27H24N2O2/c1-17-8-10-19(11-9-17)25-18(2)26(20-12-14-21(30-3)15-13-20)29-23-6-4-5-7-24(23)31-27(29)22(25)16-28/h4-15,18,25-26H,1-3H3/t18-,25+,26-/m0/s1
InChIKeyHTBBAYFUVUGYQR-IMDCKVJKSA-N
XLogP6.11
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile?
The IUPAC name of (1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile (CID 10597587) is (1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile.
What is the SMILES notation for (1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile?
The canonical SMILES for (1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile is COc1ccc([C@@H]2[C@@H](C)[C@H](c3ccc(C)cc3)C(C#N)=C3Oc4ccccc4N32)cc1.
What is the InChIKey of (1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile?
The InChIKey is HTBBAYFUVUGYQR-IMDCKVJKSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-17-8-10-19(11-9-17)25-18(2)26(20-12-14-21(30-3)15-13-20)29-23-6-4-5-7-24(23)31-27(29)22(25)16-28/h4-15,18,25-26H,1-3H3/t18-,25+,26-/m0/s1.
What are the key properties of (1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile?
(1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile has a molecular weight of 408.50 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile is sourced from PubChem (CID 10597587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).