5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid

C17H24N2O3 — CID 77090885

IUPAC5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCCN3CCC[C@H]3C2)cc1C(=O)O
InChIInChI=1S/C17H24N2O3/c1-22-16-6-5-13(10-15(16)17(20)21)11-18-7-3-9-19-8-2-4-14(19)12-18/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyCNLAAOGQRWBQQI-AWEZNQCLSA-N
MW304.39 g/mol
LogP2.06
Rot. Bonds4

About 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid

5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid (PubChem CID 77090885) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
PubChem CID77090885
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCCN3CCC[C@H]3C2)cc1C(=O)O
InChIInChI=1S/C17H24N2O3/c1-22-16-6-5-13(10-15(16)17(20)21)11-18-7-3-9-19-8-2-4-14(19)12-18/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyCNLAAOGQRWBQQI-AWEZNQCLSA-N
XLogP2.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358
2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939483
1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
CID 2913614
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 56718829
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99951683
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 107880814
5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid
CID 70752373
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
CID 106793597

Frequently Asked Questions

What is the IUPAC name of 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid (CID 77090885) is 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCCN3CCC[C@H]3C2)cc1C(=O)O.
What is the InChIKey of 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is CNLAAOGQRWBQQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-22-16-6-5-13(10-15(16)17(20)21)11-18-7-3-9-19-8-2-4-14(19)12-18/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid?
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 77090885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).