3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide

C43H52N4O4 — CID 176780614

IUPAC3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide
SMILESCc1cn(CCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)n(CCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O
InChIInChI=1S/C43H52N4O4/c1-27-26-46(12-10-38(48)44-36-6-2-34(3-7-36)42-20-28-14-29(21-42)16-30(15-28)22-42)41(51)47(40(27)50)13-11-39(49)45-37-8-4-35(5-9-37)43-23-31-17-32(24-43)19-33(18-31)25-43/h2-9,26,28-33H,10-25H2,1H3,(H,44,48)(H,45,49)
InChIKeyGBNRVOGXFGBKNK-UHFFFAOYSA-N
MW688.91 g/mol
LogP7.31
Rot. Bonds10

About 3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide

3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide (PubChem CID 176780614) has the molecular formula C43H52N4O4 and a molecular weight of 688.91 g/mol. Its IUPAC name is 3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide
PubChem CID176780614
Molecular FormulaC43H52N4O4
Molecular Weight688.91 g/mol
Exact Mass688.40
IUPAC Name3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide
SMILESCc1cn(CCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)n(CCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O
InChIInChI=1S/C43H52N4O4/c1-27-26-46(12-10-38(48)44-36-6-2-34(3-7-36)42-20-28-14-29(21-42)16-30(15-28)22-42)41(51)47(40(27)50)13-11-39(49)45-37-8-4-35(5-9-37)43-23-31-17-32(24-43)19-33(18-31)25-43/h2-9,26,28-33H,10-25H2,1H3,(H,44,48)(H,45,49)
InChIKeyGBNRVOGXFGBKNK-UHFFFAOYSA-N
XLogP7.31
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide?
The IUPAC name of 3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide (CID 176780614) is 3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide?
The canonical SMILES for 3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide is Cc1cn(CCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)n(CCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O.
What is the InChIKey of 3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide?
The InChIKey is GBNRVOGXFGBKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O4/c1-27-26-46(12-10-38(48)44-36-6-2-34(3-7-36)42-20-28-14-29(21-42)16-30(15-28)22-42)41(51)47(40(27)50)13-11-39(49)45-37-8-4-35(5-9-37)43-23-31-17-32(24-43)19-33(18-31)25-43/h2-9,26,28-33H,10-25H2,1H3,(H,44,48)(H,45,49).
What are the key properties of 3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide?
3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide has a molecular weight of 688.91 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(1-adamantyl)anilino]-3-oxopropyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-N-[4-(1-adamantyl)phenyl]propanamide is sourced from PubChem (CID 176780614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).