(5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C18H22N4O3 — CID 124522018

IUPAC(5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)N1CC[C@]2(CC(C(=O)NCc3cccnc3)=NO2)C1
InChIInChI=1S/C18H22N4O3/c1-12-7-14(12)17(24)22-6-4-18(11-22)8-15(21-25-18)16(23)20-10-13-3-2-5-19-9-13/h2-3,5,9,12,14H,4,6-8,10-11H2,1H3,(H,20,23)/t12-,14-,18+/m1/s1
InChIKeyWKAQEUJBHFKQTF-DFHBCGBQSA-N
MW342.40 g/mol
LogP1.10
Rot. Bonds4

About (5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

(5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 124522018) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
PubChem CID124522018
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)N1CC[C@]2(CC(C(=O)NCc3cccnc3)=NO2)C1
InChIInChI=1S/C18H22N4O3/c1-12-7-14(12)17(24)22-6-4-18(11-22)8-15(21-25-18)16(23)20-10-13-3-2-5-19-9-13/h2-3,5,9,12,14H,4,6-8,10-11H2,1H3,(H,20,23)/t12-,14-,18+/m1/s1
InChIKeyWKAQEUJBHFKQTF-DFHBCGBQSA-N
XLogP1.10
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-7-(2-methylpropanoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491560
7-N-cyclohexyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3,7-dicarboxamide
CID 131640383
(5R)-7-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491554
7-cyclopropylsulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 118739752
7-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131651861
(5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97490871
(5S)-7-(cyclobutylmethyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97396199
7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 134079624
9-[2-(4-methylphenyl)acetyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131651426
9-(4-ethylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075186
9-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075188
(5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97490840

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The IUPAC name of (5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 124522018) is (5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The canonical SMILES for (5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is C[C@@H]1C[C@H]1C(=O)N1CC[C@]2(CC(C(=O)NCc3cccnc3)=NO2)C1.
What is the InChIKey of (5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The InChIKey is WKAQEUJBHFKQTF-DFHBCGBQSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-7-14(12)17(24)22-6-4-18(11-22)8-15(21-25-18)16(23)20-10-13-3-2-5-19-9-13/h2-3,5,9,12,14H,4,6-8,10-11H2,1H3,(H,20,23)/t12-,14-,18+/m1/s1.
What are the key properties of (5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
(5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 124522018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).