4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid

C25H29N3O3 — CID 171744494

IUPAC4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@@H]2C[C@@]1(c1ccc(C(=O)O)cc1)CCN2
InChIInChI=1S/C25H29N3O3/c1-16-13-22(31-2)21(20-7-10-27-23(16)20)15-28-12-8-19-14-25(28,9-11-26-19)18-5-3-17(4-6-18)24(29)30/h3-7,10,13,19,26-27H,8-9,11-12,14-15H2,1-2H3,(H,29,30)/t19-,25-/m1/s1
InChIKeyHCVRCZCRVVBVPG-KBMIEXCESA-N
MW419.53 g/mol
LogP4.04
Rot. Bonds5

About 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid

4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid (PubChem CID 171744494) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid
PubChem CID171744494
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@@H]2C[C@@]1(c1ccc(C(=O)O)cc1)CCN2
InChIInChI=1S/C25H29N3O3/c1-16-13-22(31-2)21(20-7-10-27-23(16)20)15-28-12-8-19-14-25(28,9-11-26-19)18-5-3-17(4-6-18)24(29)30/h3-7,10,13,19,26-27H,8-9,11-12,14-15H2,1-2H3,(H,29,30)/t19-,25-/m1/s1
InChIKeyHCVRCZCRVVBVPG-KBMIEXCESA-N
XLogP4.04
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid with MolForge

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Related Compounds

4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid
CID 171744481
4-[(1S,5S)-6-(2,2-difluoroethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid
CID 171744541
4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid
CID 174347568
4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid
CID 174347995
4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid
CID 169049767
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid
CID 174347900
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504
4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 166158725
4-[4-ethyl-4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158270
4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 168994269
benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid?
The IUPAC name of 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid (CID 171744494) is 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid.
What is the SMILES notation for 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid?
The canonical SMILES for 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H]2C[C@@]1(c1ccc(C(=O)O)cc1)CCN2.
What is the InChIKey of 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid?
The InChIKey is HCVRCZCRVVBVPG-KBMIEXCESA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16-13-22(31-2)21(20-7-10-27-23(16)20)15-28-12-8-19-14-25(28,9-11-26-19)18-5-3-17(4-6-18)24(29)30/h3-7,10,13,19,26-27H,8-9,11-12,14-15H2,1-2H3,(H,29,30)/t19-,25-/m1/s1.
What are the key properties of 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid?
4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid has a molecular weight of 419.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid is sourced from PubChem (CID 171744494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).