2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide

C23H40N5O3+ — CID 11931429

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide
SMILESCCCCN(C(=O)C[NH+]1CCC[C@@H]2CCCC[C@@H]21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H39N5O3/c1-4-5-13-27(20-21(24)28(14-16(2)3)23(31)25-22(20)30)19(29)15-26-12-8-10-17-9-6-7-11-18(17)26/h16-18H,4-15,24H2,1-3H3,(H,25,30,31)/p+1/t17-,18-/m0/s1
InChIKeyDGCNIZZXITZHRB-ROUUACIJSA-O
MW434.61 g/mol
LogP1.15
Rot. Bonds8

About 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide (PubChem CID 11931429) has the molecular formula C23H40N5O3+ and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide
PubChem CID11931429
Molecular FormulaC23H40N5O3+
Molecular Weight434.61 g/mol
Exact Mass434.31
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide
SMILESCCCCN(C(=O)C[NH+]1CCC[C@@H]2CCCC[C@@H]21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H39N5O3/c1-4-5-13-27(20-21(24)28(14-16(2)3)23(31)25-22(20)30)19(29)15-26-12-8-10-17-9-6-7-11-18(17)26/h16-18H,4-15,24H2,1-3H3,(H,25,30,31)/p+1/t17-,18-/m0/s1
InChIKeyDGCNIZZXITZHRB-ROUUACIJSA-O
XLogP1.15
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide (CID 11931429) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide.
What is the SMILES notation for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide is CCCCN(C(=O)C[NH+]1CCC[C@@H]2CCCC[C@@H]21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide?
The InChIKey is DGCNIZZXITZHRB-ROUUACIJSA-O. The full InChI is InChI=1S/C23H39N5O3/c1-4-5-13-27(20-21(24)28(14-16(2)3)23(31)25-22(20)30)19(29)15-26-12-8-10-17-9-6-7-11-18(17)26/h16-18H,4-15,24H2,1-3H3,(H,25,30,31)/p+1/t17-,18-/m0/s1.
What are the key properties of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide has a molecular weight of 434.61 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide is sourced from PubChem (CID 11931429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).