(3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H29N3O2 — CID 40560607

IUPAC(3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(/C(CN2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C)=N/O)cc1
InChIInChI=1S/C23H29N3O2/c1-16-9-11-17(12-10-16)20(25-28)15-26-14-19-8-6-5-7-18(19)13-21(26)22(27)24-23(2,3)4/h5-12,21,28H,13-15H2,1-4H3,(H,24,27)/b25-20+/t21-/m1/s1
InChIKeyNOZXGYGSNGFYJO-APWMPYESSA-N
MW379.50 g/mol
LogP3.51
Rot. Bonds4

About (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 40560607) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID40560607
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(/C(CN2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C)=N/O)cc1
InChIInChI=1S/C23H29N3O2/c1-16-9-11-17(12-10-16)20(25-28)15-26-14-19-8-6-5-7-18(19)13-21(26)22(27)24-23(2,3)4/h5-12,21,28H,13-15H2,1-4H3,(H,24,27)/b25-20+/t21-/m1/s1
InChIKeyNOZXGYGSNGFYJO-APWMPYESSA-N
XLogP3.51
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 69385921
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 145287439
methyl (3R)-2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758250
(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 74226741
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
methyl (3S)-2-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693785
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438016
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42954947
methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112796343

Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 40560607) is (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(/C(CN2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C)=N/O)cc1.
What is the InChIKey of (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NOZXGYGSNGFYJO-APWMPYESSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-16-9-11-17(12-10-16)20(25-28)15-26-14-19-8-6-5-7-18(19)13-21(26)22(27)24-23(2,3)4/h5-12,21,28H,13-15H2,1-4H3,(H,24,27)/b25-20+/t21-/m1/s1.
What are the key properties of (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40560607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).