4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H33N5O4 — CID 126743108

IUPAC4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)OC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21
InChIInChI=1S/C28H33N5O4/c1-17(2)37-28(36)32-14-11-19-16-31(13-12-22(19)32)23-15-21(27(34)35)29-26-24(23)25(18-7-6-8-18)30-33(26)20-9-4-3-5-10-20/h3-5,9-10,15,17-19,22H,6-8,11-14,16H2,1-2H3,(H,34,35)/t19-,22+/m1/s1
InChIKeyHJSAPBPLDSCXOH-KNQAVFIVSA-N
MW503.60 g/mol
LogP4.83
Rot. Bonds5

About 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743108) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743108
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)OC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21
InChIInChI=1S/C28H33N5O4/c1-17(2)37-28(36)32-14-11-19-16-31(13-12-22(19)32)23-15-21(27(34)35)29-26-24(23)25(18-7-6-8-18)30-33(26)20-9-4-3-5-10-20/h3-5,9-10,15,17-19,22H,6-8,11-14,16H2,1-2H3,(H,34,35)/t19-,22+/m1/s1
InChIKeyHJSAPBPLDSCXOH-KNQAVFIVSA-N
XLogP4.83
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743108) is 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)OC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.
What is the InChIKey of 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is HJSAPBPLDSCXOH-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17(2)37-28(36)32-14-11-19-16-31(13-12-22(19)32)23-15-21(27(34)35)29-26-24(23)25(18-7-6-8-18)30-33(26)20-9-4-3-5-10-20/h3-5,9-10,15,17-19,22H,6-8,11-14,16H2,1-2H3,(H,34,35)/t19-,22+/m1/s1.
What are the key properties of 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-1-propan-2-yloxycarbonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).