2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid

C24H29N3O3 — CID 131907966

IUPAC2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid
SMILESCOc1ccc(CNC2C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1C(=O)O
InChIInChI=1S/C24H29N3O3/c1-30-21-8-7-17(11-20(21)23(28)29)12-25-22-18-13-26-9-10-27(14-18)16-24(22,15-26)19-5-3-2-4-6-19/h2-8,11,18,22,25H,9-10,12-16H2,1H3,(H,28,29)
InChIKeyRBIHFZURCUWZNM-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.05
Rot. Bonds6

About 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid

2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid (PubChem CID 131907966) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid
PubChem CID131907966
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid
SMILESCOc1ccc(CNC2C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1C(=O)O
InChIInChI=1S/C24H29N3O3/c1-30-21-8-7-17(11-20(21)23(28)29)12-25-22-18-13-26-9-10-27(14-18)16-24(22,15-26)19-5-3-2-4-6-19/h2-8,11,18,22,25H,9-10,12-16H2,1H3,(H,28,29)
InChIKeyRBIHFZURCUWZNM-UHFFFAOYSA-N
XLogP2.05
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835
1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 91836844
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid
CID 98842200
5-[[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 119169544
2-methoxy-5-[[[2-[(3S)-oxolan-3-yl]acetyl]amino]methyl]benzoic acid
CID 125153443
5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124687981
2-methoxy-5-[[[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]methyl]benzoic acid
CID 124688311
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 125149392
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
5-ethyl-2-methoxybenzoic acid
CID 20721149

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid (CID 131907966) is 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid is COc1ccc(CNC2C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid?
The InChIKey is RBIHFZURCUWZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-30-21-8-7-17(11-20(21)23(28)29)12-25-22-18-13-26-9-10-27(14-18)16-24(22,15-26)19-5-3-2-4-6-19/h2-8,11,18,22,25H,9-10,12-16H2,1H3,(H,28,29).
What are the key properties of 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid?
2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid has a molecular weight of 407.51 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 131907966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).