N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

C23H32ClN5O2 — CID 73452773

IUPACN-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCCC(C)NC(=O)CCC1=NNC2N(Cc3ccc(Cl)cc3)C(=O)C3CCCCC3N12
InChIInChI=1S/C23H32ClN5O2/c1-3-15(2)25-21(30)13-12-20-26-27-23-28(14-16-8-10-17(24)11-9-16)22(31)18-6-4-5-7-19(18)29(20)23/h8-11,15,18-19,23,27H,3-7,12-14H2,1-2H3,(H,25,30)
InChIKeyFWURBOFDLYGIBA-UHFFFAOYSA-N
MW446.00 g/mol
LogP3.44
Rot. Bonds7

About N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 73452773) has the molecular formula C23H32ClN5O2 and a molecular weight of 446.00 g/mol. Its IUPAC name is N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
PubChem CID73452773
Molecular FormulaC23H32ClN5O2
Molecular Weight446.00 g/mol
Exact Mass445.22
IUPAC NameN-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCCC(C)NC(=O)CCC1=NNC2N(Cc3ccc(Cl)cc3)C(=O)C3CCCCC3N12
InChIInChI=1S/C23H32ClN5O2/c1-3-15(2)25-21(30)13-12-20-26-27-23-28(14-16-8-10-17(24)11-9-16)22(31)18-6-4-5-7-19(18)29(20)23/h8-11,15,18-19,23,27H,3-7,12-14H2,1-2H3,(H,25,30)
InChIKeyFWURBOFDLYGIBA-UHFFFAOYSA-N
XLogP3.44
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The IUPAC name of N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 73452773) is N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The canonical SMILES for N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is CCC(C)NC(=O)CCC1=NNC2N(Cc3ccc(Cl)cc3)C(=O)C3CCCCC3N12.
What is the InChIKey of N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The InChIKey is FWURBOFDLYGIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O2/c1-3-15(2)25-21(30)13-12-20-26-27-23-28(14-16-8-10-17(24)11-9-16)22(31)18-6-4-5-7-19(18)29(20)23/h8-11,15,18-19,23,27H,3-7,12-14H2,1-2H3,(H,25,30).
What are the key properties of N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 446.00 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 73452773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).