tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H28N4O3 — CID 68751289

IUPACtert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-12-9-18(10-13-27)17-4-6-21(7-5-17)26-22(29)28-15-19-8-11-25-14-20(19)16-28/h4-9,11,14H,10,12-13,15-16H2,1-3H3,(H,26,29)
InChIKeyDTQKDUWJUJPZTB-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.65
Rot. Bonds2

About tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68751289) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68751289
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nametert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-12-9-18(10-13-27)17-4-6-21(7-5-17)26-22(29)28-15-19-8-11-25-14-20(19)16-28/h4-9,11,14H,10,12-13,15-16H2,1-3H3,(H,26,29)
InChIKeyDTQKDUWJUJPZTB-UHFFFAOYSA-N
XLogP4.65
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(1,1-dihydroxythiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 68751511
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-[4-(imidazo[1,2-a]pyridin-6-ylcarbamoylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86701927
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165117936
N-[6-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 68749119
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68751289) is tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DTQKDUWJUJPZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-12-9-18(10-13-27)17-4-6-21(7-5-17)26-22(29)28-15-19-8-11-25-14-20(19)16-28/h4-9,11,14H,10,12-13,15-16H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68751289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).