2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

C23H23N3O3 — CID 66684362

IUPAC2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESCc1cccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)COC3)c2C(=O)O)c1
InChIInChI=1S/C23H23N3O3/c1-13-3-2-4-14(7-13)18-8-17-15(10-25-18)5-6-16-20(22(27)28)19(26-21(16)17)9-23(24)11-29-12-23/h2-4,7-8,10,26H,5-6,9,11-12,24H2,1H3,(H,27,28)
InChIKeyNXMFAOKGQNFDTI-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.12
Rot. Bonds4

About 2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (PubChem CID 66684362) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
PubChem CID66684362
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESCc1cccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)COC3)c2C(=O)O)c1
InChIInChI=1S/C23H23N3O3/c1-13-3-2-4-14(7-13)18-8-17-15(10-25-18)5-6-16-20(22(27)28)19(26-21(16)17)9-23(24)11-29-12-23/h2-4,7-8,10,26H,5-6,9,11-12,24H2,1H3,(H,27,28)
InChIKeyNXMFAOKGQNFDTI-UHFFFAOYSA-N
XLogP3.12
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate
CID 59558357
3-methyl-N-[[3-(3-methylphenyl)-1H-pyrazol-5-yl]methyl]oxetane-3-carboxamide
CID 141430324
2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(4-methoxyphenyl)-1-methyl-4,5-dihydropyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66681862
[3-[5-(3-methylphenyl)-1H-imidazol-2-yl]oxetan-3-yl]methanamine
CID 116882734
6-(3-methylphenyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 83711439
N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide
CID 123211633
8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
CID 66684521
[4-(2,2-dimethylpropyl)-6-(3-methylphenyl)-3-pyridinyl]-trimethylsilane
CID 155611943
6-methyl-4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 82220468
3-(3-methylphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 83644193
2-(3-methylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82821422
2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid
CID 94077251

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (CID 66684362) is 2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is Cc1cccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)COC3)c2C(=O)O)c1.
What is the InChIKey of 2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The InChIKey is NXMFAOKGQNFDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-13-3-2-4-14(7-13)18-8-17-15(10-25-18)5-6-16-20(22(27)28)19(26-21(16)17)9-23(24)11-29-12-23/h2-4,7-8,10,26H,5-6,9,11-12,24H2,1H3,(H,27,28).
What are the key properties of 2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminooxetan-3-yl)methyl]-8-(3-methylphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66684362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).