(4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine

C54H76N8O8 — CID 159783822

IUPAC(4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine
SMILESCC1CCCN1c1ccc([N+](=O)[O-])cc1.CCC1CCC(C)N(c2ccc([N+](=O)[O-])cc2)C1.CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(N2CC[C@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C15H20N2O2.C14H20N2O2.C14H22N2O2.C11H14N2O2/c18-17(19)15-7-5-14(6-8-15)16-10-9-12-3-1-2-4-13(12)11-16;1-3-12-5-4-11(2)15(10-12)13-6-8-14(9-7-13)16(17)18;1-3-5-11-15(12-6-4-2)13-7-9-14(10-8-13)16(17)18;1-9-3-2-8-12(9)10-4-6-11(7-5-10)13(14)15/h5-8,12-13H,1-4,9-11H2;6-9,11-12H,3-5,10H2,1-2H3;7-10H,3-6,11-12H2,1-2H3;4-7,9H,2-3,8H2,1H3/t12-,13-;;;/m1.../s1
InChIKeyNHRWASDKDYAMKZ-GPWCTTBFSA-N
MW965.25 g/mol
LogP13.81
Rot. Bonds15

About (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine

(4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine (PubChem CID 159783822) has the molecular formula C54H76N8O8 and a molecular weight of 965.25 g/mol. Its IUPAC name is (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name(4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine
PubChem CID159783822
Molecular FormulaC54H76N8O8
Molecular Weight965.25 g/mol
Exact Mass964.58
IUPAC Name(4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine
SMILESCC1CCCN1c1ccc([N+](=O)[O-])cc1.CCC1CCC(C)N(c2ccc([N+](=O)[O-])cc2)C1.CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(N2CC[C@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C15H20N2O2.C14H20N2O2.C14H22N2O2.C11H14N2O2/c18-17(19)15-7-5-14(6-8-15)16-10-9-12-3-1-2-4-13(12)11-16;1-3-12-5-4-11(2)15(10-12)13-6-8-14(9-7-13)16(17)18;1-3-5-11-15(12-6-4-2)13-7-9-14(10-8-13)16(17)18;1-9-3-2-8-12(9)10-4-6-11(7-5-10)13(14)15/h5-8,12-13H,1-4,9-11H2;6-9,11-12H,3-5,10H2,1-2H3;7-10H,3-6,11-12H2,1-2H3;4-7,9H,2-3,8H2,1H3/t12-,13-;;;/m1.../s1
InChIKeyNHRWASDKDYAMKZ-GPWCTTBFSA-N
XLogP13.81
TPSA185.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.25
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine?
The IUPAC name of (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine (CID 159783822) is (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine.
What is the SMILES notation for (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine?
The canonical SMILES for (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine is CC1CCCN1c1ccc([N+](=O)[O-])cc1.CCC1CCC(C)N(c2ccc([N+](=O)[O-])cc2)C1.CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(N2CC[C@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine?
The InChIKey is NHRWASDKDYAMKZ-GPWCTTBFSA-N. The full InChI is InChI=1S/C15H20N2O2.C14H20N2O2.C14H22N2O2.C11H14N2O2/c18-17(19)15-7-5-14(6-8-15)16-10-9-12-3-1-2-4-13(12)11-16;1-3-12-5-4-11(2)15(10-12)13-6-8-14(9-7-13)16(17)18;1-3-5-11-15(12-6-4-2)13-7-9-14(10-8-13)16(17)18;1-9-3-2-8-12(9)10-4-6-11(7-5-10)13(14)15/h5-8,12-13H,1-4,9-11H2;6-9,11-12H,3-5,10H2,1-2H3;7-10H,3-6,11-12H2,1-2H3;4-7,9H,2-3,8H2,1H3/t12-,13-;;;/m1.../s1.
What are the key properties of (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine?
(4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine has a molecular weight of 965.25 g/mol, XLogP of 13.81, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;N,N-dibutyl-4-nitroaniline;5-ethyl-2-methyl-1-(4-nitrophenyl)piperidine;2-methyl-1-(4-nitrophenyl)pyrrolidine is sourced from PubChem (CID 159783822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).