2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide

C31H45Cl2N5O4S — CID 66607462

IUPAC2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N(C)[C@H]2CCC[C@@H](N3CCC(N(C)C)CC3)C2)c1Cl
InChIInChI=1S/C31H45Cl2N5O4S/c1-22-10-11-26(32)31(30(22)33)43(40,41)38-18-17-37-14-6-9-27(37)28(38)20-42-21-29(39)35(4)24-7-5-8-25(19-24)36-15-12-23(13-16-36)34(2)3/h6,9-11,14,23-25,28H,5,7-8,12-13,15-21H2,1-4H3/t24-,25+,28?/m0/s1
InChIKeyNBWKVHBFGRTCPC-UJAFYSHSSA-N
MW654.71 g/mol
LogP4.66
Rot. Bonds9

About 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide

2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide (PubChem CID 66607462) has the molecular formula C31H45Cl2N5O4S and a molecular weight of 654.71 g/mol. Its IUPAC name is 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide
PubChem CID66607462
Molecular FormulaC31H45Cl2N5O4S
Molecular Weight654.71 g/mol
Exact Mass653.26
IUPAC Name2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N(C)[C@H]2CCC[C@@H](N3CCC(N(C)C)CC3)C2)c1Cl
InChIInChI=1S/C31H45Cl2N5O4S/c1-22-10-11-26(32)31(30(22)33)43(40,41)38-18-17-37-14-6-9-27(37)28(38)20-42-21-29(39)35(4)24-7-5-8-25(19-24)36-15-12-23(13-16-36)34(2)3/h6,9-11,14,23-25,28H,5,7-8,12-13,15-21H2,1-4H3/t24-,25+,28?/m0/s1
InChIKeyNBWKVHBFGRTCPC-UJAFYSHSSA-N
XLogP4.66
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.71
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide?
The IUPAC name of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide (CID 66607462) is 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide?
The canonical SMILES for 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide is Cc1ccc(Cl)c(S(=O)(=O)N2CCn3cccc3C2COCC(=O)N(C)[C@H]2CCC[C@@H](N3CCC(N(C)C)CC3)C2)c1Cl.
What is the InChIKey of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide?
The InChIKey is NBWKVHBFGRTCPC-UJAFYSHSSA-N. The full InChI is InChI=1S/C31H45Cl2N5O4S/c1-22-10-11-26(32)31(30(22)33)43(40,41)38-18-17-37-14-6-9-27(37)28(38)20-42-21-29(39)35(4)24-7-5-8-25(19-24)36-15-12-23(13-16-36)34(2)3/h6,9-11,14,23-25,28H,5,7-8,12-13,15-21H2,1-4H3/t24-,25+,28?/m0/s1.
What are the key properties of 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide?
2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide has a molecular weight of 654.71 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 66607462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).