(2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide

C25H33N3O — CID 144957465

IUPAC(2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2ccc3c(c2)CNCC3)cc1)/C(N)=N/C
InChIInChI=1S/C25H33N3O/c1-4-5-23(17(2)29)24(25(26)27-3)14-18-6-8-19(9-7-18)21-11-10-20-12-13-28-16-22(20)15-21/h6-11,15,23-24,28H,4-5,12-14,16H2,1-3H3,(H2,26,27)/t23-,24+/m1/s1
InChIKeyQBBYCNSBYHRUOP-RPWUZVMVSA-N
MW391.56 g/mol
LogP4.15
Rot. Bonds8

About (2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide

(2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide (PubChem CID 144957465) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide.

Molecular Properties

Compound Name(2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide
PubChem CID144957465
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name(2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2ccc3c(c2)CNCC3)cc1)/C(N)=N/C
InChIInChI=1S/C25H33N3O/c1-4-5-23(17(2)29)24(25(26)27-3)14-18-6-8-19(9-7-18)21-11-10-20-12-13-28-16-22(20)15-21/h6-11,15,23-24,28H,4-5,12-14,16H2,1-3H3,(H2,26,27)/t23-,24+/m1/s1
InChIKeyQBBYCNSBYHRUOP-RPWUZVMVSA-N
XLogP4.15
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide?
The IUPAC name of (2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide (CID 144957465) is (2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide.
What is the SMILES notation for (2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide?
The canonical SMILES for (2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide is CCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2ccc3c(c2)CNCC3)cc1)/C(N)=N/C.
What is the InChIKey of (2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide?
The InChIKey is QBBYCNSBYHRUOP-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H33N3O/c1-4-5-23(17(2)29)24(25(26)27-3)14-18-6-8-19(9-7-18)21-11-10-20-12-13-28-16-22(20)15-21/h6-11,15,23-24,28H,4-5,12-14,16H2,1-3H3,(H2,26,27)/t23-,24+/m1/s1.
What are the key properties of (2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide?
(2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide has a molecular weight of 391.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide is sourced from PubChem (CID 144957465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).