cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide

C23H26N4O2 — CID 94825100

IUPACcis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@H](C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)C1(C)C
InChIInChI=1S/C23H26N4O2/c1-15(2)12-18-20(23(18,3)4)21(28)24-17-9-7-8-16(13-17)14-27-22(29)26-11-6-5-10-19(26)25-27/h5-13,18,20H,14H2,1-4H3,(H,24,28)/t18-,20+/m0/s1
InChIKeyXCWCMOFNDOWIHB-AZUAARDMSA-N
MW390.49 g/mol
LogP3.72
Rot. Bonds5

About cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide

cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 94825100) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide
PubChem CID94825100
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Namecis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@H](C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)C1(C)C
InChIInChI=1S/C23H26N4O2/c1-15(2)12-18-20(23(18,3)4)21(28)24-17-9-7-8-16(13-17)14-27-22(29)26-11-6-5-10-19(26)25-27/h5-13,18,20H,14H2,1-4H3,(H,24,28)/t18-,20+/m0/s1
InChIKeyXCWCMOFNDOWIHB-AZUAARDMSA-N
XLogP3.72
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide (CID 94825100) is cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide is CC(C)=C[C@H]1[C@H](C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)C1(C)C.
What is the InChIKey of cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is XCWCMOFNDOWIHB-AZUAARDMSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-15(2)12-18-20(23(18,3)4)21(28)24-17-9-7-8-16(13-17)14-27-22(29)26-11-6-5-10-19(26)25-27/h5-13,18,20H,14H2,1-4H3,(H,24,28)/t18-,20+/m0/s1.
What are the key properties of cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide?
cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 94825100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).