N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide

C20H24Cl2N2O3 — CID 89477724

IUPACN-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide
SMILESCOC1=C(C(=O)NC(C)CCc2ccc(Cl)c(Cl)c2)C2CCCCN2C1=O
InChIInChI=1S/C20H24Cl2N2O3/c1-12(6-7-13-8-9-14(21)15(22)11-13)23-19(25)17-16-5-3-4-10-24(16)20(26)18(17)27-2/h8-9,11-12,16H,3-7,10H2,1-2H3,(H,23,25)
InChIKeyPNMFEHPAOQRDDJ-UHFFFAOYSA-N
MW411.33 g/mol
LogP3.73
Rot. Bonds6

About N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide

N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide (PubChem CID 89477724) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide
PubChem CID89477724
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC NameN-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide
SMILESCOC1=C(C(=O)NC(C)CCc2ccc(Cl)c(Cl)c2)C2CCCCN2C1=O
InChIInChI=1S/C20H24Cl2N2O3/c1-12(6-7-13-8-9-14(21)15(22)11-13)23-19(25)17-16-5-3-4-10-24(16)20(26)18(17)27-2/h8-9,11-12,16H,3-7,10H2,1-2H3,(H,23,25)
InChIKeyPNMFEHPAOQRDDJ-UHFFFAOYSA-N
XLogP3.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide (CID 89477724) is N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide is COC1=C(C(=O)NC(C)CCc2ccc(Cl)c(Cl)c2)C2CCCCN2C1=O.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide?
The InChIKey is PNMFEHPAOQRDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3/c1-12(6-7-13-8-9-14(21)15(22)11-13)23-19(25)17-16-5-3-4-10-24(16)20(26)18(17)27-2/h8-9,11-12,16H,3-7,10H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide?
N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide has a molecular weight of 411.33 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide is sourced from PubChem (CID 89477724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).