[(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone

C25H28N6O4S — CID 86678527

IUPAC[(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)N5CCOCC5)C[C@H]4C)n23)cc1
InChIInChI=1S/C25H28N6O4S/c1-17-3-5-19(6-4-17)36(33,34)30-8-7-21-24(30)27-14-23-26-13-22(31(21)23)20-16-29(15-18(20)2)25(32)28-9-11-35-12-10-28/h3-8,13-14,18,20H,9-12,15-16H2,1-2H3/t18-,20+/m1/s1
InChIKeyCTMAHVCTWHMPTF-QUCCMNQESA-N
MW508.60 g/mol
LogP2.72
Rot. Bonds3

About [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone

[(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 86678527) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone
PubChem CID86678527
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name[(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)N5CCOCC5)C[C@H]4C)n23)cc1
InChIInChI=1S/C25H28N6O4S/c1-17-3-5-19(6-4-17)36(33,34)30-8-7-21-24(30)27-14-23-26-13-22(31(21)23)20-16-29(15-18(20)2)25(32)28-9-11-35-12-10-28/h3-8,13-14,18,20H,9-12,15-16H2,1-2H3/t18-,20+/m1/s1
InChIKeyCTMAHVCTWHMPTF-QUCCMNQESA-N
XLogP2.72
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone (CID 86678527) is [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)N5CCOCC5)C[C@H]4C)n23)cc1.
What is the InChIKey of [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is CTMAHVCTWHMPTF-QUCCMNQESA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-17-3-5-19(6-4-17)36(33,34)30-8-7-21-24(30)27-14-23-26-13-22(31(21)23)20-16-29(15-18(20)2)25(32)28-9-11-35-12-10-28/h3-8,13-14,18,20H,9-12,15-16H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone?
[(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 508.60 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 86678527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).