N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C37H46N6O4S — CID 58960107

IUPACN-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CNC(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)c1
InChIInChI=1S/C37H46N6O4S/c1-21-15-22(2)17-24(16-21)32-27(11-14-42-12-9-23(10-13-42)20-38-33(45)29-19-31(44)40-36(47)39-29)28-18-30(48-34(28)41-32)37(3,4)35(46)43-25-5-6-26(43)8-7-25/h15-19,23,25-26,41H,5-14,20H2,1-4H3,(H,38,45)(H2,39,40,44,47)
InChIKeyXHQRPXYHSPLYGR-UHFFFAOYSA-N
MW670.88 g/mol
LogP5.01
Rot. Bonds9

About N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 58960107) has the molecular formula C37H46N6O4S and a molecular weight of 670.88 g/mol. Its IUPAC name is N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID58960107
Molecular FormulaC37H46N6O4S
Molecular Weight670.88 g/mol
Exact Mass670.33
IUPAC NameN-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CNC(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)c1
InChIInChI=1S/C37H46N6O4S/c1-21-15-22(2)17-24(16-21)32-27(11-14-42-12-9-23(10-13-42)20-38-33(45)29-19-31(44)40-36(47)39-29)28-18-30(48-34(28)41-32)37(3,4)35(46)43-25-5-6-26(43)8-7-25/h15-19,23,25-26,41H,5-14,20H2,1-4H3,(H,38,45)(H2,39,40,44,47)
InChIKeyXHQRPXYHSPLYGR-UHFFFAOYSA-N
XLogP5.01
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.88
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 58960107) is N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CNC(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)c1.
What is the InChIKey of N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is XHQRPXYHSPLYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O4S/c1-21-15-22(2)17-24(16-21)32-27(11-14-42-12-9-23(10-13-42)20-38-33(45)29-19-31(44)40-36(47)39-29)28-18-30(48-34(28)41-32)37(3,4)35(46)43-25-5-6-26(43)8-7-25/h15-19,23,25-26,41H,5-14,20H2,1-4H3,(H,38,45)(H2,39,40,44,47).
What are the key properties of N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 670.88 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 58960107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).