(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide

C18H21N5O5 — CID 137281044

IUPAC(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)NCc3n[nH]c(=O)[nH]3)OCC(=O)N2C2CC2)cc1
InChIInChI=1S/C18H21N5O5/c1-27-12-6-2-10(3-7-12)15-16(28-9-14(24)23(15)11-4-5-11)17(25)19-8-13-20-18(26)22-21-13/h2-3,6-7,11,15-16H,4-5,8-9H2,1H3,(H,19,25)(H2,20,21,22,26)/t15-,16+/m1/s1
InChIKeyDTGRLCKDFAUDPE-CVEARBPZSA-N
MW387.40 g/mol
LogP-0.15
Rot. Bonds6

About (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide

(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide (PubChem CID 137281044) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
PubChem CID137281044
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)NCc3n[nH]c(=O)[nH]3)OCC(=O)N2C2CC2)cc1
InChIInChI=1S/C18H21N5O5/c1-27-12-6-2-10(3-7-12)15-16(28-9-14(24)23(15)11-4-5-11)17(25)19-8-13-20-18(26)22-21-13/h2-3,6-7,11,15-16H,4-5,8-9H2,1H3,(H,19,25)(H2,20,21,22,26)/t15-,16+/m1/s1
InChIKeyDTGRLCKDFAUDPE-CVEARBPZSA-N
XLogP-0.15
TPSA129.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide (CID 137281044) is (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide is COc1ccc([C@@H]2[C@@H](C(=O)NCc3n[nH]c(=O)[nH]3)OCC(=O)N2C2CC2)cc1.
What is the InChIKey of (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide?
The InChIKey is DTGRLCKDFAUDPE-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-27-12-6-2-10(3-7-12)15-16(28-9-14(24)23(15)11-4-5-11)17(25)19-8-13-20-18(26)22-21-13/h2-3,6-7,11,15-16H,4-5,8-9H2,1H3,(H,19,25)(H2,20,21,22,26)/t15-,16+/m1/s1.
What are the key properties of (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide?
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide has a molecular weight of 387.40 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 137281044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).