N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane

C27H38N6O4 — CID 160780130

IUPACN-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane
SMILESC.CC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(CNC(=O)N3CCOCC3)n12
InChIInChI=1S/C26H34N6O4.CH4/c1-26(2,3)24(33)28-21(18-36-17-19-8-5-4-6-9-19)23-30-29-22-11-7-10-20(32(22)23)16-27-25(34)31-12-14-35-15-13-31;/h4-11,21H,12-18H2,1-3H3,(H,27,34)(H,28,33);1H4/t21-;/m1./s1
InChIKeySALSDHOEJNOCLL-ZMBIFBSDSA-N
MW510.64 g/mol
LogP3.33
Rot. Bonds8

About N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane

N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane (PubChem CID 160780130) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane.

Molecular Properties

Compound NameN-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane
PubChem CID160780130
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC NameN-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane
SMILESC.CC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(CNC(=O)N3CCOCC3)n12
InChIInChI=1S/C26H34N6O4.CH4/c1-26(2,3)24(33)28-21(18-36-17-19-8-5-4-6-9-19)23-30-29-22-11-7-10-20(32(22)23)16-27-25(34)31-12-14-35-15-13-31;/h4-11,21H,12-18H2,1-3H3,(H,27,34)(H,28,33);1H4/t21-;/m1./s1
InChIKeySALSDHOEJNOCLL-ZMBIFBSDSA-N
XLogP3.33
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane?
The IUPAC name of N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane (CID 160780130) is N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane.
What is the SMILES notation for N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane?
The canonical SMILES for N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane is C.CC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(CNC(=O)N3CCOCC3)n12.
What is the InChIKey of N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane?
The InChIKey is SALSDHOEJNOCLL-ZMBIFBSDSA-N. The full InChI is InChI=1S/C26H34N6O4.CH4/c1-26(2,3)24(33)28-21(18-36-17-19-8-5-4-6-9-19)23-30-29-22-11-7-10-20(32(22)23)16-27-25(34)31-12-14-35-15-13-31;/h4-11,21H,12-18H2,1-3H3,(H,27,34)(H,28,33);1H4/t21-;/m1./s1.
What are the key properties of N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane?
N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane has a molecular weight of 510.64 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl]morpholine-4-carboxamide;methane is sourced from PubChem (CID 160780130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).