methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate

C29H22N2O4 — CID 174388833

IUPACmethyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate
SMILESCOC(=O)c1nc(C2CCc3ccc4c(ccc5c([N+](=O)[O-])cccc54)c3C2)cc2ccccc12
InChIInChI=1S/C29H22N2O4/c1-35-29(32)28-20-6-3-2-5-18(20)16-26(30-28)19-10-9-17-11-12-22-21-7-4-8-27(31(33)34)24(21)14-13-23(22)25(17)15-19/h2-8,11-14,16,19H,9-10,15H2,1H3
InChIKeyRGZAFJIRGJPTHJ-UHFFFAOYSA-N
MW462.51 g/mol
LogP6.51
Rot. Bonds3

About methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate

methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate (PubChem CID 174388833) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate
PubChem CID174388833
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Namemethyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate
SMILESCOC(=O)c1nc(C2CCc3ccc4c(ccc5c([N+](=O)[O-])cccc54)c3C2)cc2ccccc12
InChIInChI=1S/C29H22N2O4/c1-35-29(32)28-20-6-3-2-5-18(20)16-26(30-28)19-10-9-17-11-12-22-21-7-4-8-27(31(33)34)24(21)14-13-23(22)25(17)15-19/h2-8,11-14,16,19H,9-10,15H2,1H3
InChIKeyRGZAFJIRGJPTHJ-UHFFFAOYSA-N
XLogP6.51
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-5-nitroisoquinoline-1-carboxylate
CID 82572089
(3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene
CID 174680720
methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one
CID 10978106
N-(5-nitronaphthalen-2-yl)acetamide
CID 825939
methyl (2R)-4-nitro-2,3-dihydro-1H-indene-2-carboxylate
CID 95479919
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
(2,3-dinitrophenyl)-(1,2,3,4-tetrahydrochrysen-5-yl)methanone
CID 174552995
6-nitro-2,3-dihydro-1H-benzo[e]isoindole
CID 139894563
methyl 5-nitro-1-oxoisochromene-3-carboxylate
CID 139128739
1-nitronaphthalene;hydrate
CID 174470741
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate?
The IUPAC name of methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate (CID 174388833) is methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate?
The canonical SMILES for methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate is COC(=O)c1nc(C2CCc3ccc4c(ccc5c([N+](=O)[O-])cccc54)c3C2)cc2ccccc12.
What is the InChIKey of methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate?
The InChIKey is RGZAFJIRGJPTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c1-35-29(32)28-20-6-3-2-5-18(20)16-26(30-28)19-10-9-17-11-12-22-21-7-4-8-27(31(33)34)24(21)14-13-23(22)25(17)15-19/h2-8,11-14,16,19H,9-10,15H2,1H3.
What are the key properties of methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate?
methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate is sourced from PubChem (CID 174388833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).