(3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile

C22H22N4O3 — CID 67800222

IUPAC(3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile
SMILESCc1nnc(CN(c2ccccc2)C2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)o1
InChIInChI=1S/C22H22N4O3/c1-14-24-25-19(28-14)13-26(16-7-5-4-6-8-16)20-17-11-15(12-23)9-10-18(17)29-22(2,3)21(20)27/h4-11,20-21,27H,13H2,1-3H3/t20?,21-/m1/s1
InChIKeyBXCSNHPJQLVPOY-BPGUCPLFSA-N
MW390.44 g/mol
LogP3.53
Rot. Bonds4

About (3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile

(3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 67800222) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile
PubChem CID67800222
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile
SMILESCc1nnc(CN(c2ccccc2)C2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)o1
InChIInChI=1S/C22H22N4O3/c1-14-24-25-19(28-14)13-26(16-7-5-4-6-8-16)20-17-11-15(12-23)9-10-18(17)29-22(2,3)21(20)27/h4-11,20-21,27H,13H2,1-3H3/t20?,21-/m1/s1
InChIKeyBXCSNHPJQLVPOY-BPGUCPLFSA-N
XLogP3.53
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile (CID 67800222) is (3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile is Cc1nnc(CN(c2ccccc2)C2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)o1.
What is the InChIKey of (3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is BXCSNHPJQLVPOY-BPGUCPLFSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-24-25-19(28-14)13-26(16-7-5-4-6-8-16)20-17-11-15(12-23)9-10-18(17)29-22(2,3)21(20)27/h4-11,20-21,27H,13H2,1-3H3/t20?,21-/m1/s1.
What are the key properties of (3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile?
(3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 390.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 67800222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).