11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid

C29H32N2O4 — CID 22006200

IUPAC11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CN2CCC(CN3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C27H30N2.C2H2O4/c1-2-8-22(9-3-1)20-28-18-16-23(17-19-28)21-29-26-12-6-4-10-24(26)14-15-25-11-5-7-13-27(25)29;3-1(4)2(5)6/h1-13,23H,14-21H2;(H,3,4)(H,5,6)
InChIKeyRKXNQEHTTJKWIQ-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.99
Rot. Bonds4

About 11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid

11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid (PubChem CID 22006200) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid.

Molecular Properties

Compound Name11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid
PubChem CID22006200
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CN2CCC(CN3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C27H30N2.C2H2O4/c1-2-8-22(9-3-1)20-28-18-16-23(17-19-28)21-29-26-12-6-4-10-24(26)14-15-25-11-5-7-13-27(25)29;3-1(4)2(5)6/h1-13,23H,14-21H2;(H,3,4)(H,5,6)
InChIKeyRKXNQEHTTJKWIQ-UHFFFAOYSA-N
XLogP4.99
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid
CID 22998296
4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one
CID 20644332
1-(1-benzylpiperidin-4-yl)-3,4-dihydroquinolin-2-one
CID 10687182
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 22548674
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-benzyl-4-(benzylsulfonylmethyl)piperidine
CID 18919882
(1-benzylpiperidin-4-yl)methanesulfonic acid
CID 150183274
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626

Frequently Asked Questions

What is the IUPAC name of 11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid?
The IUPAC name of 11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid (CID 22006200) is 11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid.
What is the SMILES notation for 11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid?
The canonical SMILES for 11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid is O=C(O)C(=O)O.c1ccc(CN2CCC(CN3c4ccccc4CCc4ccccc43)CC2)cc1.
What is the InChIKey of 11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid?
The InChIKey is RKXNQEHTTJKWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2.C2H2O4/c1-2-8-22(9-3-1)20-28-18-16-23(17-19-28)21-29-26-12-6-4-10-24(26)14-15-25-11-5-7-13-27(25)29;3-1(4)2(5)6/h1-13,23H,14-21H2;(H,3,4)(H,5,6).
What are the key properties of 11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid?
11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid has a molecular weight of 472.59 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid is sourced from PubChem (CID 22006200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).