2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

C30H39N5O9 — CID 57236143

IUPAC2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
SMILESCC1NC(N)C(C(=O)O)(C2CCCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1(CCCCO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C30H39N5O9/c1-20-29(27(36)37,14-5-6-16-44-35(42)43)25(22-11-7-13-24(17-22)34(40)41)30(28(38)39,26(31)32-20)23-12-8-15-33(19-23)18-21-9-3-2-4-10-21/h2-4,7,9-11,13,17,20,23,25-26,32H,5-6,8,12,14-16,18-19,31H2,1H3,(H,36,37)(H,38,39)
InChIKeyXXHSKEAOUGJTQV-UHFFFAOYSA-N
MW613.67 g/mol
LogP3.39
Rot. Bonds13

About 2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (PubChem CID 57236143) has the molecular formula C30H39N5O9 and a molecular weight of 613.67 g/mol. Its IUPAC name is 2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
PubChem CID57236143
Molecular FormulaC30H39N5O9
Molecular Weight613.67 g/mol
Exact Mass613.27
IUPAC Name2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
SMILESCC1NC(N)C(C(=O)O)(C2CCCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1(CCCCO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C30H39N5O9/c1-20-29(27(36)37,14-5-6-16-44-35(42)43)25(22-11-7-13-24(17-22)34(40)41)30(28(38)39,26(31)32-20)23-12-8-15-33(19-23)18-21-9-3-2-4-10-21/h2-4,7,9-11,13,17,20,23,25-26,32H,5-6,8,12,14-16,18-19,31H2,1H3,(H,36,37)(H,38,39)
InChIKeyXXHSKEAOUGJTQV-UHFFFAOYSA-N
XLogP3.39
TPSA211.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (CID 57236143) is 2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is CC1NC(N)C(C(=O)O)(C2CCCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1(CCCCO[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
The InChIKey is XXHSKEAOUGJTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O9/c1-20-29(27(36)37,14-5-6-16-44-35(42)43)25(22-11-7-13-24(17-22)34(40)41)30(28(38)39,26(31)32-20)23-12-8-15-33(19-23)18-21-9-3-2-4-10-21/h2-4,7,9-11,13,17,20,23,25-26,32H,5-6,8,12,14-16,18-19,31H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid has a molecular weight of 613.67 g/mol, XLogP of 3.39, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57236143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).