tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate

C29H33N5O5 — CID 175150043

About tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate (PubChem CID 175150043) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate
• PubChem CID: 175150043
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate
• SMILES: CN1N=C2CCN(C(=O)C(COc3cccc(C#N)c3)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C29H33N5O5/c1-28(2,3)39-27(37)31-23(18-38-22-12-8-11-21(15-22)17-30)25(35)34-14-13-24-29(19-34,26(36)33(4)32-24)16-20-9-6-5-7-10-20/h5-12,15,23H,13-14,16,18-19H2,1-4H3,(H,31,37)/t23?,29-/m1/s1
• InChIKey: SRYNPHGTILKCMC-GJQLDDCUSA-N
• XLogP: 3.12
• TPSA: 124.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate (CID 175150043) is tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate is CN1N=C2CCN(C(=O)C(COc3cccc(C#N)c3)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate?

The InChIKey is SRYNPHGTILKCMC-GJQLDDCUSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-28(2,3)39-27(37)31-23(18-38-22-12-8-11-21(15-22)17-30)25(35)34-14-13-24-29(19-34,26(36)33(4)32-24)16-20-9-6-5-7-10-20/h5-12,15,23H,13-14,16,18-19H2,1-4H3,(H,31,37)/t23?,29-/m1/s1.

What are the key properties of tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate has a molecular weight of 531.61 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-cyanophenoxy)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175150043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).