4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile

C30H32N4O — CID 163881685

IUPAC4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(C3=C(N(C)C)C4CC=CC(c5ccc(C#N)cc5)=C4N=C3)cc2)C[C@H](C)O1
InChIInChI=1S/C30H32N4O/c1-20-18-34(19-21(2)35-20)25-14-12-24(13-15-25)28-17-32-29-26(23-10-8-22(16-31)9-11-23)6-5-7-27(29)30(28)33(3)4/h5-6,8-15,17,20-21,27H,7,18-19H2,1-4H3/t20-,21+,27?
InChIKeyPTTPKIKEFYNFBF-OIFTYBNWSA-N
MW464.61 g/mol
LogP5.52
Rot. Bonds4

About 4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile

4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile (PubChem CID 163881685) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile
PubChem CID163881685
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(C3=C(N(C)C)C4CC=CC(c5ccc(C#N)cc5)=C4N=C3)cc2)C[C@H](C)O1
InChIInChI=1S/C30H32N4O/c1-20-18-34(19-21(2)35-20)25-14-12-24(13-15-25)28-17-32-29-26(23-10-8-22(16-31)9-11-23)6-5-7-27(29)30(28)33(3)4/h5-6,8-15,17,20-21,27H,7,18-19H2,1-4H3/t20-,21+,27?
InChIKeyPTTPKIKEFYNFBF-OIFTYBNWSA-N
XLogP5.52
TPSA51.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile (CID 163881685) is 4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile is C[C@@H]1CN(c2ccc(C3=C(N(C)C)C4CC=CC(c5ccc(C#N)cc5)=C4N=C3)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile?
The InChIKey is PTTPKIKEFYNFBF-OIFTYBNWSA-N. The full InChI is InChI=1S/C30H32N4O/c1-20-18-34(19-21(2)35-20)25-14-12-24(13-15-25)28-17-32-29-26(23-10-8-22(16-31)9-11-23)6-5-7-27(29)30(28)33(3)4/h5-6,8-15,17,20-21,27H,7,18-19H2,1-4H3/t20-,21+,27?.
What are the key properties of 4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile?
4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile has a molecular weight of 464.61 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4a,5-dihydroquinolin-8-yl]benzonitrile is sourced from PubChem (CID 163881685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).