propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

C26H29N7O3 — CID 138585586

IUPACpropan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIInChI=1S/C26H29N7O3/c1-17(2)36-26(35)32-8-6-23(7-9-32)33-16-22(14-29-33)25(34)30-24-11-20-10-18(4-5-19(20)12-27-24)21-13-28-31(3)15-21/h4-5,10-17,23H,6-9H2,1-3H3,(H,27,30,34)
InChIKeyBLTBQJGRPVGLKM-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.27
Rot. Bonds5

About propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 138585586) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID138585586
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Namepropan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIInChI=1S/C26H29N7O3/c1-17(2)36-26(35)32-8-6-23(7-9-32)33-16-22(14-29-33)25(34)30-24-11-20-10-18(4-5-19(20)12-27-24)21-13-28-31(3)15-21/h4-5,10-17,23H,6-9H2,1-3H3,(H,27,30,34)
InChIKeyBLTBQJGRPVGLKM-UHFFFAOYSA-N
XLogP4.27
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 138585586) is propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BLTBQJGRPVGLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-17(2)36-26(35)32-8-6-23(7-9-32)33-16-22(14-29-33)25(34)30-24-11-20-10-18(4-5-19(20)12-27-24)21-13-28-31(3)15-21/h4-5,10-17,23H,6-9H2,1-3H3,(H,27,30,34).
What are the key properties of propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138585586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).