benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate

C25H22N2O6 — CID 1238868

IUPACbenzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2cc3c(cc2[C@@H]1Cc1ccccc1[N+](=O)[O-])OCO3
InChIInChI=1S/C25H22N2O6/c28-25(31-15-17-6-2-1-3-7-17)26-11-10-18-13-23-24(33-16-32-23)14-20(18)22(26)12-19-8-4-5-9-21(19)27(29)30/h1-9,13-14,22H,10-12,15-16H2/t22-/m0/s1
InChIKeyBFEGKVIBCBIALS-QFIPXVFZSA-N
MW446.46 g/mol
LogP4.80
Rot. Bonds5

About benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate

benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate (PubChem CID 1238868) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
PubChem CID1238868
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Namebenzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2cc3c(cc2[C@@H]1Cc1ccccc1[N+](=O)[O-])OCO3
InChIInChI=1S/C25H22N2O6/c28-25(31-15-17-6-2-1-3-7-17)26-11-10-18-13-23-24(33-16-32-23)14-20(18)22(26)12-19-8-4-5-9-21(19)27(29)30/h1-9,13-14,22H,10-12,15-16H2/t22-/m0/s1
InChIKeyBFEGKVIBCBIALS-QFIPXVFZSA-N
XLogP4.80
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
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

benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10785373
benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11762984
benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170648836
ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 102479776
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
CID 101171929
N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride
CID 44816125
benzyl (2R,5R,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
CID 101171933
benzyl 2-nitropiperidine-1-carboxylate
CID 69325124
benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576798

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate?
The IUPAC name of benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate (CID 1238868) is benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate.
What is the SMILES notation for benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate?
The canonical SMILES for benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate is O=C(OCc1ccccc1)N1CCc2cc3c(cc2[C@@H]1Cc1ccccc1[N+](=O)[O-])OCO3.
What is the InChIKey of benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate?
The InChIKey is BFEGKVIBCBIALS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N2O6/c28-25(31-15-17-6-2-1-3-7-17)26-11-10-18-13-23-24(33-16-32-23)14-20(18)22(26)12-19-8-4-5-9-21(19)27(29)30/h1-9,13-14,22H,10-12,15-16H2/t22-/m0/s1.
What are the key properties of benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate?
benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 1238868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).