cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide

C22H28N4O3 — CID 125037300

IUPACcis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide
SMILESCO[C@@H]1CCC[C@H](C(=O)N[C@H](C)Cn2nc3c(C)cc4ccccc4n3c2=O)C1
InChIInChI=1S/C22H28N4O3/c1-14-11-16-7-4-5-10-19(16)26-20(14)24-25(22(26)28)13-15(2)23-21(27)17-8-6-9-18(12-17)29-3/h4-5,7,10-11,15,17-18H,6,8-9,12-13H2,1-3H3,(H,23,27)/t15-,17+,18-/m1/s1
InChIKeyVZBTWOYGTMIHFI-BPQIPLTHSA-N
MW396.49 g/mol
LogP2.67
Rot. Bonds5

About cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide

cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 125037300) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide
PubChem CID125037300
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namecis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide
SMILESCO[C@@H]1CCC[C@H](C(=O)N[C@H](C)Cn2nc3c(C)cc4ccccc4n3c2=O)C1
InChIInChI=1S/C22H28N4O3/c1-14-11-16-7-4-5-10-19(16)26-20(14)24-25(22(26)28)13-15(2)23-21(27)17-8-6-9-18(12-17)29-3/h4-5,7,10-11,15,17-18H,6,8-9,12-13H2,1-3H3,(H,23,27)/t15-,17+,18-/m1/s1
InChIKeyVZBTWOYGTMIHFI-BPQIPLTHSA-N
XLogP2.67
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide (CID 125037300) is cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide is CO[C@@H]1CCC[C@H](C(=O)N[C@H](C)Cn2nc3c(C)cc4ccccc4n3c2=O)C1.
What is the InChIKey of cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is VZBTWOYGTMIHFI-BPQIPLTHSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-11-16-7-4-5-10-19(16)26-20(14)24-25(22(26)28)13-15(2)23-21(27)17-8-6-9-18(12-17)29-3/h4-5,7,10-11,15,17-18H,6,8-9,12-13H2,1-3H3,(H,23,27)/t15-,17+,18-/m1/s1.
What are the key properties of cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 125037300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).