(3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile

C23H29N3 — CID 102236165

IUPAC(3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile
SMILESC[C@@H]([C@H](c1ccccc1)C(C#N)CN1CCc2ccccc2C1)N(C)C
InChIInChI=1S/C23H29N3/c1-18(25(2)3)23(20-10-5-4-6-11-20)22(15-24)17-26-14-13-19-9-7-8-12-21(19)16-26/h4-12,18,22-23H,13-14,16-17H2,1-3H3/t18-,22?,23+/m0/s1
InChIKeySKQXBSXJZPXKAH-WUVXKSLISA-N
MW347.51 g/mol
LogP3.92
Rot. Bonds6

About (3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile

(3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile (PubChem CID 102236165) has the molecular formula C23H29N3 and a molecular weight of 347.51 g/mol. Its IUPAC name is (3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile.

Molecular Properties

Compound Name(3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile
PubChem CID102236165
Molecular FormulaC23H29N3
Molecular Weight347.51 g/mol
Exact Mass347.24
IUPAC Name(3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile
SMILESC[C@@H]([C@H](c1ccccc1)C(C#N)CN1CCc2ccccc2C1)N(C)C
InChIInChI=1S/C23H29N3/c1-18(25(2)3)23(20-10-5-4-6-11-20)22(15-24)17-26-14-13-19-9-7-8-12-21(19)16-26/h4-12,18,22-23H,13-14,16-17H2,1-3H3/t18-,22?,23+/m0/s1
InChIKeySKQXBSXJZPXKAH-WUVXKSLISA-N
XLogP3.92
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine
CID 101182941
2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
CID 82214226
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol
CID 156766612
dilithium;[(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylethyl]-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylethyl]azanidylpropyl]azanide
CID 59566060
2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82214268
ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
CID 158221381

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile?
The IUPAC name of (3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile (CID 102236165) is (3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile.
What is the SMILES notation for (3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile?
The canonical SMILES for (3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile is C[C@@H]([C@H](c1ccccc1)C(C#N)CN1CCc2ccccc2C1)N(C)C.
What is the InChIKey of (3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile?
The InChIKey is SKQXBSXJZPXKAH-WUVXKSLISA-N. The full InChI is InChI=1S/C23H29N3/c1-18(25(2)3)23(20-10-5-4-6-11-20)22(15-24)17-26-14-13-19-9-7-8-12-21(19)16-26/h4-12,18,22-23H,13-14,16-17H2,1-3H3/t18-,22?,23+/m0/s1.
What are the key properties of (3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile?
(3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile has a molecular weight of 347.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile is sourced from PubChem (CID 102236165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).