(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde

C25H22N2O6 — CID 142459607

IUPAC(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2C=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C25H22N2O6/c1-32-23-12-21(22(27(30)31)13-24(23)33-16-17-7-3-2-4-8-17)25(29)26-14-19-10-6-5-9-18(19)11-20(26)15-28/h2-10,12-13,15,20H,11,14,16H2,1H3/t20-/m0/s1
InChIKeyMNFOSCSHZBUEMG-FQEVSTJZSA-N
MW446.46 g/mol
LogP3.95
Rot. Bonds7

About (3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde

(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde (PubChem CID 142459607) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
PubChem CID142459607
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2C=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C25H22N2O6/c1-32-23-12-21(22(27(30)31)13-24(23)33-16-17-7-3-2-4-8-17)25(29)26-14-19-10-6-5-9-18(19)11-20(26)15-28/h2-10,12-13,15,20H,11,14,16H2,1H3/t20-/m0/s1
InChIKeyMNFOSCSHZBUEMG-FQEVSTJZSA-N
XLogP3.95
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 157310154
(6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 160501151
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 139573173
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
CID 143515872
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 67013733
(2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid
CID 155026021

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?
The IUPAC name of (3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde (CID 142459607) is (3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde.
What is the SMILES notation for (3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?
The canonical SMILES for (3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde is COc1cc(C(=O)N2Cc3ccccc3C[C@H]2C=O)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of (3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?
The InChIKey is MNFOSCSHZBUEMG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-32-23-12-21(22(27(30)31)13-24(23)33-16-17-7-3-2-4-8-17)25(29)26-14-19-10-6-5-9-18(19)11-20(26)15-28/h2-10,12-13,15,20H,11,14,16H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde has a molecular weight of 446.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde is sourced from PubChem (CID 142459607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).