2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H20N4O5 — CID 55381750

IUPAC2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)CN2Cc3ccccc3CC2C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O5/c1-28-14-6-7-15(16(9-14)23(26)27)21-18(24)11-22-10-13-5-3-2-4-12(13)8-17(22)19(20)25/h2-7,9,17H,8,10-11H2,1H3,(H2,20,25)(H,21,24)
InChIKeyKDCPFOBFCYSSFM-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.45
Rot. Bonds6

About 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55381750) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55381750
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)CN2Cc3ccccc3CC2C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O5/c1-28-14-6-7-15(16(9-14)23(26)27)21-18(24)11-22-10-13-5-3-2-4-12(13)8-17(22)19(20)25/h2-7,9,17H,8,10-11H2,1H3,(H2,20,25)(H,21,24)
InChIKeyKDCPFOBFCYSSFM-UHFFFAOYSA-N
XLogP1.45
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40794927
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
2-(2-ethylpiperidin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46800759
methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758759
2-(4-benzylpiperazin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2978109
N-(4-methoxy-2-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3375188
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41024191
N-(4-methoxy-2-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 16849665
2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 45355945
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55381750) is 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(NC(=O)CN2Cc3ccccc3CC2C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KDCPFOBFCYSSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-28-14-6-7-15(16(9-14)23(26)27)21-18(24)11-22-10-13-5-3-2-4-12(13)8-17(22)19(20)25/h2-7,9,17H,8,10-11H2,1H3,(H2,20,25)(H,21,24).
What are the key properties of 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 384.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55381750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).