tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate

C25H25ClN4O3 — CID 135342514

IUPACtert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(-c3cc(Cl)c4cnc(NC(=O)C5CC5)cc4c3)cncc21
InChIInChI=1S/C25H25ClN4O3/c1-25(2,3)33-24(32)30-7-6-17-18(11-27-13-21(17)30)15-8-16-10-22(29-23(31)14-4-5-14)28-12-19(16)20(26)9-15/h8-14H,4-7H2,1-3H3,(H,28,29,31)
InChIKeyVLHPPAVEKHTISY-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.60
Rot. Bonds3

About tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 135342514) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID135342514
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Nametert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(-c3cc(Cl)c4cnc(NC(=O)C5CC5)cc4c3)cncc21
InChIInChI=1S/C25H25ClN4O3/c1-25(2,3)33-24(32)30-7-6-17-18(11-27-13-21(17)30)15-8-16-10-22(29-23(31)14-4-5-14)28-12-19(16)20(26)9-15/h8-14H,4-7H2,1-3H3,(H,28,29,31)
InChIKeyVLHPPAVEKHTISY-UHFFFAOYSA-N
XLogP5.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 135342777
4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 135342974
4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 135349729
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
N-[8-amino-6-(2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 135342445
tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135344806
cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
CID 135343107
cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 175848708
tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate
CID 135342432
N-[8-chloro-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 163747523
tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 139468916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate (CID 135342514) is tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCc2c(-c3cc(Cl)c4cnc(NC(=O)C5CC5)cc4c3)cncc21.
What is the InChIKey of tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is VLHPPAVEKHTISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-25(2,3)33-24(32)30-7-6-17-18(11-27-13-21(17)30)15-8-16-10-22(29-23(31)14-4-5-14)28-12-19(16)20(26)9-15/h8-14H,4-7H2,1-3H3,(H,28,29,31).
What are the key properties of tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 135342514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).