4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid

C26H27N5O5 — CID 135342974

IUPAC4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cncc3c2CCN3C(=O)O)cc2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C26H27N5O5/c1-26(2,3)36-24(33)29-20-9-15(18-11-27-13-21-17(18)6-7-31(21)25(34)35)8-16-10-22(28-12-19(16)20)30-23(32)14-4-5-14/h8-14H,4-7H2,1-3H3,(H,29,33)(H,34,35)(H,28,30,32)
InChIKeyXUGNGRLTODICEB-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.03
Rot. Bonds4

About 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid

4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid (PubChem CID 135342974) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
PubChem CID135342974
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cncc3c2CCN3C(=O)O)cc2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C26H27N5O5/c1-26(2,3)36-24(33)29-20-9-15(18-11-27-13-21-17(18)6-7-31(21)25(34)35)8-16-10-22(28-12-19(16)20)30-23(32)14-4-5-14/h8-14H,4-7H2,1-3H3,(H,29,33)(H,34,35)(H,28,30,32)
InChIKeyXUGNGRLTODICEB-UHFFFAOYSA-N
XLogP5.03
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 135342514
4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 135342777
4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 135349729
tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 135343036
2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid
CID 155478823
tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 155478479
tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921329
tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342528
tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921338
N-[8-amino-6-(2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 135342445
tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate
CID 135343211
7-[3-(cyclopropylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 146463706

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The IUPAC name of 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid (CID 135342974) is 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid is CC(C)(C)OC(=O)Nc1cc(-c2cncc3c2CCN3C(=O)O)cc2cc(NC(=O)C3CC3)ncc12.
What is the InChIKey of 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The InChIKey is XUGNGRLTODICEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-26(2,3)36-24(33)29-20-9-15(18-11-27-13-21-17(18)6-7-31(21)25(34)35)8-16-10-22(28-12-19(16)20)30-23(32)14-4-5-14/h8-14H,4-7H2,1-3H3,(H,29,33)(H,34,35)(H,28,30,32).
What are the key properties of 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid has a molecular weight of 489.53 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 135342974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).