4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide

C34H53N5O4S — CID 66606271

IUPAC4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CCCC(=O)N(C)C2CCCC(N3CCN(C(C)C)CC3)C2)c(C)c1
InChIInChI=1S/C34H53N5O4S/c1-25(2)36-16-18-37(19-17-36)29-11-7-10-28(24-29)35(5)33(40)14-8-12-32-31-13-9-15-38(31)20-21-39(32)44(41,42)34-26(3)22-30(43-6)23-27(34)4/h9,13,15,22-23,25,28-29,32H,7-8,10-12,14,16-21,24H2,1-6H3
InChIKeyZWXDOHDDIQQVPB-UHFFFAOYSA-N
MW627.90 g/mol
LogP4.83
Rot. Bonds10

About 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide

4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide (PubChem CID 66606271) has the molecular formula C34H53N5O4S and a molecular weight of 627.90 g/mol. Its IUPAC name is 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide.

Molecular Properties

Compound Name4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide
PubChem CID66606271
Molecular FormulaC34H53N5O4S
Molecular Weight627.90 g/mol
Exact Mass627.38
IUPAC Name4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CCCC(=O)N(C)C2CCCC(N3CCN(C(C)C)CC3)C2)c(C)c1
InChIInChI=1S/C34H53N5O4S/c1-25(2)36-16-18-37(19-17-36)29-11-7-10-28(24-29)35(5)33(40)14-8-12-32-31-13-9-15-38(31)20-21-39(32)44(41,42)34-26(3)22-30(43-6)23-27(34)4/h9,13,15,22-23,25,28-29,32H,7-8,10-12,14,16-21,24H2,1-6H3
InChIKeyZWXDOHDDIQQVPB-UHFFFAOYSA-N
XLogP4.83
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.90
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide?
The IUPAC name of 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide (CID 66606271) is 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide.
What is the SMILES notation for 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide?
The canonical SMILES for 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide is COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CCCC(=O)N(C)C2CCCC(N3CCN(C(C)C)CC3)C2)c(C)c1.
What is the InChIKey of 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide?
The InChIKey is ZWXDOHDDIQQVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O4S/c1-25(2)36-16-18-37(19-17-36)29-11-7-10-28(24-29)35(5)33(40)14-8-12-32-31-13-9-15-38(31)20-21-39(32)44(41,42)34-26(3)22-30(43-6)23-27(34)4/h9,13,15,22-23,25,28-29,32H,7-8,10-12,14,16-21,24H2,1-6H3.
What are the key properties of 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide?
4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide has a molecular weight of 627.90 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide is sourced from PubChem (CID 66606271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).