2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

C27H29FN4O3 — CID 66683576

IUPAC2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESNC(c1[nH]c2c(c1C(=O)O)CCc1cnc(-c3ccc(CN4CCOCC4)c(F)c3)cc1-2)C1CC1
InChIInChI=1S/C27H29FN4O3/c28-21-11-16(3-4-18(21)14-32-7-9-35-10-8-32)22-12-20-17(13-30-22)5-6-19-23(27(33)34)26(31-25(19)20)24(29)15-1-2-15/h3-4,11-13,15,24,31H,1-2,5-10,14,29H2,(H,33,34)
InChIKeyPPOIDBRJTFNSJT-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.92
Rot. Bonds6

About 2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (PubChem CID 66683576) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
PubChem CID66683576
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESNC(c1[nH]c2c(c1C(=O)O)CCc1cnc(-c3ccc(CN4CCOCC4)c(F)c3)cc1-2)C1CC1
InChIInChI=1S/C27H29FN4O3/c28-21-11-16(3-4-18(21)14-32-7-9-35-10-8-32)22-12-20-17(13-30-22)5-6-19-23(27(33)34)26(31-25(19)20)24(29)15-1-2-15/h3-4,11-13,15,24,31H,1-2,5-10,14,29H2,(H,33,34)
InChIKeyPPOIDBRJTFNSJT-UHFFFAOYSA-N
XLogP3.92
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683046
5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402641
4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid
CID 117477615
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-[(1-aminocyclobutyl)methyl]-8-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682913
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
4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
CID 89209008
2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 117421534
4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-N,N,2-trimethylbenzamide
CID 59392667
ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate
CID 117475900
3-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117489575

Frequently Asked Questions

What is the IUPAC name of 2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is NC(c1[nH]c2c(c1C(=O)O)CCc1cnc(-c3ccc(CN4CCOCC4)c(F)c3)cc1-2)C1CC1.
What is the InChIKey of 2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The InChIKey is PPOIDBRJTFNSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c28-21-11-16(3-4-18(21)14-32-7-9-35-10-8-32)22-12-20-17(13-30-22)5-6-19-23(27(33)34)26(31-25(19)20)24(29)15-1-2-15/h3-4,11-13,15,24,31H,1-2,5-10,14,29H2,(H,33,34).
What are the key properties of 2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66683576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).