(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid

C30H36N4O4 — CID 54586681

IUPAC(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid
SMILESCCCCC1(CCCC)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C28H34N4.C2H2O4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20;3-1(4)2(5)6/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31);(H,3,4)(H,5,6)/t24-;/m0./s1
InChIKeyBDJKMXLTVDXVNL-JIDHJSLPSA-N
MW516.64 g/mol
LogP6.18
Rot. Bonds8

About (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid

(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid (PubChem CID 54586681) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid.

Molecular Properties

Compound Name(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid
PubChem CID54586681
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid
SMILESCCCCC1(CCCC)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C28H34N4.C2H2O4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20;3-1(4)2(5)6/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31);(H,3,4)(H,5,6)/t24-;/m0./s1
InChIKeyBDJKMXLTVDXVNL-JIDHJSLPSA-N
XLogP6.18
TPSA131.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid?
The IUPAC name of (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid (CID 54586681) is (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid.
What is the SMILES notation for (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid?
The canonical SMILES for (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid is CCCCC1(CCCC)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21.O=C(O)C(=O)O.
What is the InChIKey of (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid?
The InChIKey is BDJKMXLTVDXVNL-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H34N4.C2H2O4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20;3-1(4)2(5)6/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31);(H,3,4)(H,5,6)/t24-;/m0./s1.
What are the key properties of (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid?
(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid has a molecular weight of 516.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole;oxalic acid is sourced from PubChem (CID 54586681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).