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

C28H32ClN5O6 — CID 175146853

IUPAC[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate
SMILESCN1N=C2CCN(C(=O)C(COc3ccccc3Cl)NC(=O)C(C)(C)OC(N)=O)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C28H32ClN5O6/c1-27(2,40-26(30)38)24(36)31-20(16-39-21-12-8-7-11-19(21)29)23(35)34-14-13-22-28(17-34,25(37)33(3)32-22)15-18-9-5-4-6-10-18/h4-12,20H,13-17H2,1-3H3,(H2,30,38)(H,31,36)/t20?,28-/m1/s1
InChIKeyXPIFNNYOPFIPFM-VLEDXSGQSA-N
MW570.05 g/mol
LogP2.37
Rot. Bonds9

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

[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate (PubChem CID 175146853) has the molecular formula C28H32ClN5O6 and a molecular weight of 570.05 g/mol. Its IUPAC name is [1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate
PubChem CID175146853
Molecular FormulaC28H32ClN5O6
Molecular Weight570.05 g/mol
Exact Mass569.20
IUPAC Name[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate
SMILESCN1N=C2CCN(C(=O)C(COc3ccccc3Cl)NC(=O)C(C)(C)OC(N)=O)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C28H32ClN5O6/c1-27(2,40-26(30)38)24(36)31-20(16-39-21-12-8-7-11-19(21)29)23(35)34-14-13-22-28(17-34,25(37)33(3)32-22)15-18-9-5-4-6-10-18/h4-12,20H,13-17H2,1-3H3,(H2,30,38)(H,31,36)/t20?,28-/m1/s1
InChIKeyXPIFNNYOPFIPFM-VLEDXSGQSA-N
XLogP2.37
TPSA143.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.05
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-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 [1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate?
The IUPAC name of [1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate (CID 175146853) is [1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate is CN1N=C2CCN(C(=O)C(COc3ccccc3Cl)NC(=O)C(C)(C)OC(N)=O)C[C@@]2(Cc2ccccc2)C1=O.
What is the InChIKey of [1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate?
The InChIKey is XPIFNNYOPFIPFM-VLEDXSGQSA-N. The full InChI is InChI=1S/C28H32ClN5O6/c1-27(2,40-26(30)38)24(36)31-20(16-39-21-12-8-7-11-19(21)29)23(35)34-14-13-22-28(17-34,25(37)33(3)32-22)15-18-9-5-4-6-10-18/h4-12,20H,13-17H2,1-3H3,(H2,30,38)(H,31,36)/t20?,28-/m1/s1.
What are the key properties of [1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate?
[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate has a molecular weight of 570.05 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175146853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).