tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C29H40N4O3 — CID 11591288

IUPACtert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(C(=O)N[C@H]3C4(C)CCC(C4)C3(C)C)nn2Cc2ccccc2)C1
InChIInChI=1S/C29H40N4O3/c1-27(2,3)36-26(35)32-15-13-22-21(18-32)23(31-33(22)17-19-10-8-7-9-11-19)24(34)30-25-28(4,5)20-12-14-29(25,6)16-20/h7-11,20,25H,12-18H2,1-6H3,(H,30,34)/t20?,25-,29?/m1/s1
InChIKeyBFAFBIUCFKUREY-FWTYFRHFSA-N
MW492.66 g/mol
LogP5.17
Rot. Bonds4

About tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 11591288) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID11591288
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Nametert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(C(=O)N[C@H]3C4(C)CCC(C4)C3(C)C)nn2Cc2ccccc2)C1
InChIInChI=1S/C29H40N4O3/c1-27(2,3)36-26(35)32-15-13-22-21(18-32)23(31-33(22)17-19-10-8-7-9-11-19)24(34)30-25-28(4,5)20-12-14-29(25,6)16-20/h7-11,20,25H,12-18H2,1-6H3,(H,30,34)/t20?,25-,29?/m1/s1
InChIKeyBFAFBIUCFKUREY-FWTYFRHFSA-N
XLogP5.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 11591288) is tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(C(=O)N[C@H]3C4(C)CCC(C4)C3(C)C)nn2Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is BFAFBIUCFKUREY-FWTYFRHFSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-27(2,3)36-26(35)32-15-13-22-21(18-32)23(31-33(22)17-19-10-8-7-9-11-19)24(34)30-25-28(4,5)20-12-14-29(25,6)16-20/h7-11,20,25H,12-18H2,1-6H3,(H,30,34)/t20?,25-,29?/m1/s1.
What are the key properties of tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 492.66 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-3-[[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 11591288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).