2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

C26H28N4O4 — CID 66683046

IUPAC2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESNC1(Cc2[nH]c3c(c2C(=O)O)CCc2cnc(-c4ccc(OC5CCOCC5)nc4)cc2-3)CC1
InChIInChI=1S/C26H28N4O4/c27-26(7-8-26)12-21-23(25(31)32)18-3-1-15-13-28-20(11-19(15)24(18)30-21)16-2-4-22(29-14-16)34-17-5-9-33-10-6-17/h2,4,11,13-14,17,30H,1,3,5-10,12,27H2,(H,31,32)
InChIKeyIFXQQRSQKQCFAB-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.53
Rot. Bonds6

About 2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (PubChem CID 66683046) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
PubChem CID66683046
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESNC1(Cc2[nH]c3c(c2C(=O)O)CCc2cnc(-c4ccc(OC5CCOCC5)nc4)cc2-3)CC1
InChIInChI=1S/C26H28N4O4/c27-26(7-8-26)12-21-23(25(31)32)18-3-1-15-13-28-20(11-19(15)24(18)30-21)16-2-4-22(29-14-16)34-17-5-9-33-10-6-17/h2,4,11,13-14,17,30H,1,3,5-10,12,27H2,(H,31,32)
InChIKeyIFXQQRSQKQCFAB-UHFFFAOYSA-N
XLogP3.53
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid with MolForge

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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-(6-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66684540
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-aminocyclobutyl)methyl]-8-(5-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683520
4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
CID 162164131
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-[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-[amino(cyclobutyl)methyl]-8-(6-cyano-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66684427
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
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
[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[6-(oxan-4-yloxy)-3-pyridinyl]methanone
CID 124759105
6-(oxan-4-yloxy)pyridin-3-amine
CID 51063694

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is NC1(Cc2[nH]c3c(c2C(=O)O)CCc2cnc(-c4ccc(OC5CCOCC5)nc4)cc2-3)CC1.
What is the InChIKey of 2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The InChIKey is IFXQQRSQKQCFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c27-26(7-8-26)12-21-23(25(31)32)18-3-1-15-13-28-20(11-19(15)24(18)30-21)16-2-4-22(29-14-16)34-17-5-9-33-10-6-17/h2,4,11,13-14,17,30H,1,3,5-10,12,27H2,(H,31,32).
What are the key properties of 2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66683046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).