methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H26N2O8 — CID 121478566

IUPACmethyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCCCOc1cc([N+](=O)[O-])c(C(=O)N2Cc3cc(O)ccc3C[C@H]2C(=O)OC)cc1OC
InChIInChI=1S/C23H26N2O8/c1-4-5-8-33-21-12-18(25(29)30)17(11-20(21)31-2)22(27)24-13-15-9-16(26)7-6-14(15)10-19(24)23(28)32-3/h6-7,9,11-12,19,26H,4-5,8,10,13H2,1-3H3/t19-/m0/s1
InChIKeyJYPLWLKQGRBALL-IBGZPJMESA-N
MW458.47 g/mol
LogP3.23
Rot. Bonds8

About methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 121478566) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID121478566
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Namemethyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCCCOc1cc([N+](=O)[O-])c(C(=O)N2Cc3cc(O)ccc3C[C@H]2C(=O)OC)cc1OC
InChIInChI=1S/C23H26N2O8/c1-4-5-8-33-21-12-18(25(29)30)17(11-20(21)31-2)22(27)24-13-15-9-16(26)7-6-14(15)10-19(24)23(28)32-3/h6-7,9,11-12,19,26H,4-5,8,10,13H2,1-3H3/t19-/m0/s1
InChIKeyJYPLWLKQGRBALL-IBGZPJMESA-N
XLogP3.23
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
methyl (2S,4R)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89404639
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 90421133
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
methyl (2S)-4-(4-fluorophenyl)-1-[4-[3-[4-[(2S)-4-(4-fluorophenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrobenzoyl]-2,3-dihydropyrrole-2-carboxylate
CID 88895777
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
methyl (2S)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S)-4-(4-ethoxyphenyl)-2-methoxycarbonyl-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-(4-ethoxyphenyl)-2,3-dihydropyrrole-2-carboxylate
CID 89404703
methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
CID 171429666
1-[5-methoxy-4-[3-[2-methoxy-4-[(2S)-2-methoxycarbonyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-5-nitrophenoxy]propoxy]-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-2-carboxylic acid
CID 88899159

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 121478566) is methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCCCOc1cc([N+](=O)[O-])c(C(=O)N2Cc3cc(O)ccc3C[C@H]2C(=O)OC)cc1OC.
What is the InChIKey of methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is JYPLWLKQGRBALL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N2O8/c1-4-5-8-33-21-12-18(25(29)30)17(11-20(21)31-2)22(27)24-13-15-9-16(26)7-6-14(15)10-19(24)23(28)32-3/h6-7,9,11-12,19,26H,4-5,8,10,13H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 121478566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).