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

C32H40ClN5O6 — CID 175145831

IUPACtert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCN1N=C2CCN(C(=O)C(COc3ccc(Cl)cc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C32H40ClN5O6/c1-30(2,3)44-29(42)35-31(4,5)27(40)34-24(19-43-23-14-12-22(33)13-15-23)26(39)38-17-16-25-32(20-38,28(41)37(6)36-25)18-21-10-8-7-9-11-21/h7-15,24H,16-20H2,1-6H3,(H,34,40)(H,35,42)/t24?,32-/m1/s1
InChIKeyWKCUJRPEEBRYJE-AJLMHGPESA-N
MW626.15 g/mol
LogP3.80
Rot. Bonds9

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

tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 175145831) has the molecular formula C32H40ClN5O6 and a molecular weight of 626.15 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID175145831
Molecular FormulaC32H40ClN5O6
Molecular Weight626.15 g/mol
Exact Mass625.27
IUPAC Nametert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCN1N=C2CCN(C(=O)C(COc3ccc(Cl)cc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C32H40ClN5O6/c1-30(2,3)44-29(42)35-31(4,5)27(40)34-24(19-43-23-14-12-22(33)13-15-23)26(39)38-17-16-25-32(20-38,28(41)37(6)36-25)18-21-10-8-7-9-11-21/h7-15,24H,16-20H2,1-6H3,(H,34,40)(H,35,42)/t24?,32-/m1/s1
InChIKeyWKCUJRPEEBRYJE-AJLMHGPESA-N
XLogP3.80
TPSA129.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.15
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 175145831) is tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CN1N=C2CCN(C(=O)C(COc3ccc(Cl)cc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is WKCUJRPEEBRYJE-AJLMHGPESA-N. The full InChI is InChI=1S/C32H40ClN5O6/c1-30(2,3)44-29(42)35-31(4,5)27(40)34-24(19-43-23-14-12-22(33)13-15-23)26(39)38-17-16-25-32(20-38,28(41)37(6)36-25)18-21-10-8-7-9-11-21/h7-15,24H,16-20H2,1-6H3,(H,34,40)(H,35,42)/t24?,32-/m1/s1.
What are the key properties of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 626.15 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175145831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).