N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C28H29N3O3 — CID 69385921

IUPACN-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1Cc2ccccc2CN1CC(=O)N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C28H29N3O3/c1-28(2,3)29-27(33)23-16-19-10-4-5-11-20(19)17-30(23)18-26(32)31-21-12-6-8-14-24(21)34-25-15-9-7-13-22(25)31/h4-15,23H,16-18H2,1-3H3,(H,29,33)
InChIKeyJQIPHVACJPNDCU-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.80
Rot. Bonds3

About N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 69385921) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID69385921
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC NameN-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1Cc2ccccc2CN1CC(=O)N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C28H29N3O3/c1-28(2,3)29-27(33)23-16-19-10-4-5-11-20(19)17-30(23)18-26(32)31-21-12-6-8-14-24(21)34-25-15-9-7-13-22(25)31/h4-15,23H,16-18H2,1-3H3,(H,29,33)
InChIKeyJQIPHVACJPNDCU-UHFFFAOYSA-N
XLogP4.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40560607
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
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95586050
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42954947
(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895934
(3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895897
(3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103034762
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 69385921) is N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1Cc2ccccc2CN1CC(=O)N1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JQIPHVACJPNDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-28(2,3)29-27(33)23-16-19-10-4-5-11-20(19)17-30(23)18-26(32)31-21-12-6-8-14-24(21)34-25-15-9-7-13-22(25)31/h4-15,23H,16-18H2,1-3H3,(H,29,33).
What are the key properties of N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 69385921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).