3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

C32H43N5O5S — CID 153197500

IUPAC3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
SMILESCC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(S(C)(=O)=O)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C32H43N5O5S/c1-22(2)34-31(38)23-10-12-26(13-11-23)37-28-20-30(42-17-16-36-14-5-4-6-15-36)33-21-25(28)19-29(37)35-32(39)24-8-7-9-27(18-24)43(3,40)41/h7-9,18,20-23,26H,4-6,10-17,19H2,1-3H3,(H,34,38)/b35-29+
InChIKeyWJGMEIYJDVNSJQ-OZMGXUMRSA-N
MW609.79 g/mol
LogP4.03
Rot. Bonds9

About 3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 153197500) has the molecular formula C32H43N5O5S and a molecular weight of 609.79 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
PubChem CID153197500
Molecular FormulaC32H43N5O5S
Molecular Weight609.79 g/mol
Exact Mass609.30
IUPAC Name3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
SMILESCC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(S(C)(=O)=O)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C32H43N5O5S/c1-22(2)34-31(38)23-10-12-26(13-11-23)37-28-20-30(42-17-16-36-14-5-4-6-15-36)33-21-25(28)19-29(37)35-32(39)24-8-7-9-27(18-24)43(3,40)41/h7-9,18,20-23,26H,4-6,10-17,19H2,1-3H3,(H,34,38)/b35-29+
InChIKeyWJGMEIYJDVNSJQ-OZMGXUMRSA-N
XLogP4.03
TPSA121.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.79
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?
The IUPAC name of 3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 153197500) is 3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.
What is the SMILES notation for 3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?
The canonical SMILES for 3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(S(C)(=O)=O)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?
The InChIKey is WJGMEIYJDVNSJQ-OZMGXUMRSA-N. The full InChI is InChI=1S/C32H43N5O5S/c1-22(2)34-31(38)23-10-12-26(13-11-23)37-28-20-30(42-17-16-36-14-5-4-6-15-36)33-21-25(28)19-29(37)35-32(39)24-8-7-9-27(18-24)43(3,40)41/h7-9,18,20-23,26H,4-6,10-17,19H2,1-3H3,(H,34,38)/b35-29+.
What are the key properties of 3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?
3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 609.79 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 153197500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).