2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one

C37H48N4O4S — CID 58735641

IUPAC2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3C[C@@H]4OCO[C@@H]4C3)CC2)c1
InChIInChI=1S/C37H48N4O4S/c1-22-15-23(2)17-25(16-22)33-28(11-14-39-12-9-24(10-13-39)35(42)40-19-30-31(20-40)45-21-44-30)29-18-32(46-34(29)38-33)37(3,4)36(43)41-26-5-6-27(41)8-7-26/h15-18,24,26-27,30-31,38H,5-14,19-21H2,1-4H3/t26?,27?,30-,31+
InChIKeyBSNDWSCLGIFZKR-GLPIKGBRSA-N
MW644.88 g/mol
LogP5.78
Rot. Bonds7

About 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one

2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one (PubChem CID 58735641) has the molecular formula C37H48N4O4S and a molecular weight of 644.88 g/mol. Its IUPAC name is 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one
PubChem CID58735641
Molecular FormulaC37H48N4O4S
Molecular Weight644.88 g/mol
Exact Mass644.34
IUPAC Name2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3C[C@@H]4OCO[C@@H]4C3)CC2)c1
InChIInChI=1S/C37H48N4O4S/c1-22-15-23(2)17-25(16-22)33-28(11-14-39-12-9-24(10-13-39)35(42)40-19-30-31(20-40)45-21-44-30)29-18-32(46-34(29)38-33)37(3,4)36(43)41-26-5-6-27(41)8-7-26/h15-18,24,26-27,30-31,38H,5-14,19-21H2,1-4H3/t26?,27?,30-,31+
InChIKeyBSNDWSCLGIFZKR-GLPIKGBRSA-N
XLogP5.78
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.88
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one?
The IUPAC name of 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one (CID 58735641) is 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3C[C@@H]4OCO[C@@H]4C3)CC2)c1.
What is the InChIKey of 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one?
The InChIKey is BSNDWSCLGIFZKR-GLPIKGBRSA-N. The full InChI is InChI=1S/C37H48N4O4S/c1-22-15-23(2)17-25(16-22)33-28(11-14-39-12-9-24(10-13-39)35(42)40-19-30-31(20-40)45-21-44-30)29-18-32(46-34(29)38-33)37(3,4)36(43)41-26-5-6-27(41)8-7-26/h15-18,24,26-27,30-31,38H,5-14,19-21H2,1-4H3/t26?,27?,30-,31+.
What are the key properties of 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one?
2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one has a molecular weight of 644.88 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(3aS,6aR)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carbonyl]piperidin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one is sourced from PubChem (CID 58735641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).