methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C20H27N3O5 — CID 71466712

IUPACmethyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(NCCN)c([N+](=O)[O-])cc3C(=O)CC12
InChIInChI=1S/C20H27N3O5/c1-19-5-4-6-20(2,18(25)28-3)17(19)11-16(24)12-9-15(23(26)27)14(10-13(12)19)22-8-7-21/h9-10,17,22H,4-8,11,21H2,1-3H3/t17?,19-,20-/m1/s1
InChIKeyLENJHTDFGZJYCE-IPNZSQQUSA-N
MW389.45 g/mol
LogP2.79
Rot. Bonds5

About methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 71466712) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID71466712
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(NCCN)c([N+](=O)[O-])cc3C(=O)CC12
InChIInChI=1S/C20H27N3O5/c1-19-5-4-6-20(2,18(25)28-3)17(19)11-16(24)12-9-15(23(26)27)14(10-13(12)19)22-8-7-21/h9-10,17,22H,4-8,11,21H2,1-3H3/t17?,19-,20-/m1/s1
InChIKeyLENJHTDFGZJYCE-IPNZSQQUSA-N
XLogP2.79
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 71466712) is methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(NCCN)c([N+](=O)[O-])cc3C(=O)CC12.
What is the InChIKey of methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is LENJHTDFGZJYCE-IPNZSQQUSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-19-5-4-6-20(2,18(25)28-3)17(19)11-16(24)12-9-15(23(26)27)14(10-13(12)19)22-8-7-21/h9-10,17,22H,4-8,11,21H2,1-3H3/t17?,19-,20-/m1/s1.
What are the key properties of methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 71466712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).