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

C23H23N3O3 — CID 66683261

IUPAC2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CC3)c2C(=O)O)cc1
InChIInChI=1S/C23H23N3O3/c1-29-15-5-2-13(3-6-15)18-10-17-14(12-25-18)4-7-16-20(22(27)28)19(26-21(16)17)11-23(24)8-9-23/h2-3,5-6,10,12,26H,4,7-9,11,24H2,1H3,(H,27,28)
InChIKeyWTLZZKHPMQLBFI-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.58
Rot. Bonds5

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

2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (PubChem CID 66683261) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
PubChem CID66683261
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CC3)c2C(=O)O)cc1
InChIInChI=1S/C23H23N3O3/c1-29-15-5-2-13(3-6-15)18-10-17-14(12-25-18)4-7-16-20(22(27)28)19(26-21(16)17)11-23(24)8-9-23/h2-3,5-6,10,12,26H,4,7-9,11,24H2,1H3,(H,27,28)
InChIKeyWTLZZKHPMQLBFI-UHFFFAOYSA-N
XLogP3.58
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-aminocyclobutyl)methyl]-8-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682913
2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682420
2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683614
2-[(1-aminocyclopropyl)methyl]-8-(6-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66684540
2-[3-(1-aminocyclopropyl)-1-methylazetidin-3-yl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682664
2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682592
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
4-(4-methoxyphenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 56683316
9-methoxy-2-phenyl-5,6-dihydrobenzo[f]isoquinoline
CID 102237047
2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683576
2-(4-methoxyphenyl)-5-propoxypyridine-4-carboxylic acid
CID 132588963
ethyl 4-(4-fluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carboxylate
CID 132851457

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (CID 66683261) is 2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CC3)c2C(=O)O)cc1.
What is the InChIKey of 2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The InChIKey is WTLZZKHPMQLBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-29-15-5-2-13(3-6-15)18-10-17-14(12-25-18)4-7-16-20(22(27)28)19(26-21(16)17)11-23(24)8-9-23/h2-3,5-6,10,12,26H,4,7-9,11,24H2,1H3,(H,27,28).
What are the key properties of 2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66683261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).