(5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide

C21H23N5O3 — CID 97491056

IUPAC(5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
SMILESO=C(NCc1ccncc1)C1=NO[C@]2(CCCN(C(=O)Nc3ccccc3)C2)C1
InChIInChI=1S/C21H23N5O3/c27-19(23-14-16-7-10-22-11-8-16)18-13-21(29-25-18)9-4-12-26(15-21)20(28)24-17-5-2-1-3-6-17/h1-3,5-8,10-11H,4,9,12-15H2,(H,23,27)(H,24,28)/t21-/m1/s1
InChIKeyVCJLMAUMWJSLQH-OAQYLSRUSA-N
MW393.45 g/mol
LogP2.54
Rot. Bonds4

About (5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide

(5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide (PubChem CID 97491056) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide.

Molecular Properties

Compound Name(5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
PubChem CID97491056
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
SMILESO=C(NCc1ccncc1)C1=NO[C@]2(CCCN(C(=O)Nc3ccccc3)C2)C1
InChIInChI=1S/C21H23N5O3/c27-19(23-14-16-7-10-22-11-8-16)18-13-21(29-25-18)9-4-12-26(15-21)20(28)24-17-5-2-1-3-6-17/h1-3,5-8,10-11H,4,9,12-15H2,(H,23,27)(H,24,28)/t21-/m1/s1
InChIKeyVCJLMAUMWJSLQH-OAQYLSRUSA-N
XLogP2.54
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?
The IUPAC name of (5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide (CID 97491056) is (5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide.
What is the SMILES notation for (5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?
The canonical SMILES for (5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide is O=C(NCc1ccncc1)C1=NO[C@]2(CCCN(C(=O)Nc3ccccc3)C2)C1.
What is the InChIKey of (5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?
The InChIKey is VCJLMAUMWJSLQH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N5O3/c27-19(23-14-16-7-10-22-11-8-16)18-13-21(29-25-18)9-4-12-26(15-21)20(28)24-17-5-2-1-3-6-17/h1-3,5-8,10-11H,4,9,12-15H2,(H,23,27)(H,24,28)/t21-/m1/s1.
What are the key properties of (5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?
(5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide is sourced from PubChem (CID 97491056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).