(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide

C18H20N4O3 — CID 120799454

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)O1
InChIInChI=1S/C18H20N4O3/c19-11-15-4-5-16(25-15)18(24)22-14-3-1-2-12(10-14)17(23)21-13-6-8-20-9-7-13/h1-3,6-10,15-16H,4-5,11,19H2,(H,22,24)(H,20,21,23)/t15-,16+/m1/s1
InChIKeyILWYPQDWCWJVIV-CVEARBPZSA-N
MW340.38 g/mol
LogP1.78
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide (PubChem CID 120799454) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide
PubChem CID120799454
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)O1
InChIInChI=1S/C18H20N4O3/c19-11-15-4-5-16(25-15)18(24)22-14-3-1-2-12(10-14)17(23)21-13-6-8-20-9-7-13/h1-3,6-10,15-16H,4-5,11,19H2,(H,22,24)(H,20,21,23)/t15-,16+/m1/s1
InChIKeyILWYPQDWCWJVIV-CVEARBPZSA-N
XLogP1.78
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
(2S,5R)-5-(aminomethyl)-N-[4-(pyridin-4-ylmethoxy)phenyl]oxolane-2-carboxamide
CID 120799964
(2S,5R)-5-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxolane-2-carboxamide
CID 120787434
(2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120792701
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120799547
(2S,5R)-5-(aminomethyl)-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]oxolane-2-carboxamide
CID 120789046

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide (CID 120799454) is (2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide?
The InChIKey is ILWYPQDWCWJVIV-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20N4O3/c19-11-15-4-5-16(25-15)18(24)22-14-3-1-2-12(10-14)17(23)21-13-6-8-20-9-7-13/h1-3,6-10,15-16H,4-5,11,19H2,(H,22,24)(H,20,21,23)/t15-,16+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120799454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).