(3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride

C24H29Cl2N3O3 — CID 67800381

IUPAC(3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
SMILESCC1(C)Oc2ccc(C#N)cc2C(N(CCN2CCOCC2)c2ccc(Cl)cc2)[C@H]1O.Cl
InChIInChI=1S/C24H28ClN3O3.ClH/c1-24(2)23(29)22(20-15-17(16-26)3-8-21(20)31-24)28(19-6-4-18(25)5-7-19)10-9-27-11-13-30-14-12-27;/h3-8,15,22-23,29H,9-14H2,1-2H3;1H/t22?,23-;/m1./s1
InChIKeyMMMSWKPYNVVEGL-DBCZNGTMSA-N
MW478.42 g/mol
LogP4.05
Rot. Bonds5

About (3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride

(3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride (PubChem CID 67800381) has the molecular formula C24H29Cl2N3O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is (3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
PubChem CID67800381
Molecular FormulaC24H29Cl2N3O3
Molecular Weight478.42 g/mol
Exact Mass477.16
IUPAC Name(3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
SMILESCC1(C)Oc2ccc(C#N)cc2C(N(CCN2CCOCC2)c2ccc(Cl)cc2)[C@H]1O.Cl
InChIInChI=1S/C24H28ClN3O3.ClH/c1-24(2)23(29)22(20-15-17(16-26)3-8-21(20)31-24)28(19-6-4-18(25)5-7-19)10-9-27-11-13-30-14-12-27;/h3-8,15,22-23,29H,9-14H2,1-2H3;1H/t22?,23-;/m1./s1
InChIKeyMMMSWKPYNVVEGL-DBCZNGTMSA-N
XLogP4.05
TPSA68.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate
CID 73013742
(3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70835250
N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide
CID 10643444
4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14650532
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
(3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 67799810
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
(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
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine
CID 150046046
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 57229166
(3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 18666823
N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide
CID 23169195

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
The IUPAC name of (3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride (CID 67800381) is (3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride.
What is the SMILES notation for (3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
The canonical SMILES for (3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride is CC1(C)Oc2ccc(C#N)cc2C(N(CCN2CCOCC2)c2ccc(Cl)cc2)[C@H]1O.Cl.
What is the InChIKey of (3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
The InChIKey is MMMSWKPYNVVEGL-DBCZNGTMSA-N. The full InChI is InChI=1S/C24H28ClN3O3.ClH/c1-24(2)23(29)22(20-15-17(16-26)3-8-21(20)31-24)28(19-6-4-18(25)5-7-19)10-9-27-11-13-30-14-12-27;/h3-8,15,22-23,29H,9-14H2,1-2H3;1H/t22?,23-;/m1./s1.
What are the key properties of (3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
(3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride has a molecular weight of 478.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-chloro-N-(2-morpholin-4-ylethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrochloride is sourced from PubChem (CID 67800381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).