N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide

C23H36N4O4 — CID 46797192

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCCCCCN(C(=O)C1CC2CCCC(C1)C2=O)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H36N4O4/c1-3-5-7-12-26(18-20(24)27(11-6-4-2)23(31)25-21(18)29)22(30)17-13-15-9-8-10-16(14-17)19(15)28/h15-17H,3-14,24H2,1-2H3,(H,25,29,31)
InChIKeyIBYZFVCLQBSVEQ-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.84
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 46797192) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide
PubChem CID46797192
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCCCCCN(C(=O)C1CC2CCCC(C1)C2=O)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H36N4O4/c1-3-5-7-12-26(18-20(24)27(11-6-4-2)23(31)25-21(18)29)22(30)17-13-15-9-8-10-16(14-17)19(15)28/h15-17H,3-14,24H2,1-2H3,(H,25,29,31)
InChIKeyIBYZFVCLQBSVEQ-UHFFFAOYSA-N
XLogP2.84
TPSA118.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentylcyclopentanecarboxamide
CID 8838842
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propylcyclobutanecarboxamide
CID 8839038
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 26186059
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclobutanecarboxamide
CID 8914359
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-oxo-N-pentyl-1-phenylpyrrolidine-3-carboxamide
CID 55611535
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55605539
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55755418
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 42999728
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 42999712
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
CID 9093425
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-cyclohexylpropanamide
CID 42999818
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide (CID 46797192) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide is CCCCCN(C(=O)C1CC2CCCC(C1)C2=O)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is IBYZFVCLQBSVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-3-5-7-12-26(18-20(24)27(11-6-4-2)23(31)25-21(18)29)22(30)17-13-15-9-8-10-16(14-17)19(15)28/h15-17H,3-14,24H2,1-2H3,(H,25,29,31).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-9-oxo-N-pentylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 46797192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).