(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

C19H22N4O3 — CID 124893271

IUPAC(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1cc(C(=O)N2C[C@@H](C)[C@@]3(CCN(Cc4cccnc4)C3=O)C2)no1
InChIInChI=1S/C19H22N4O3/c1-13-10-23(17(24)16-8-14(2)26-21-16)12-19(13)5-7-22(18(19)25)11-15-4-3-6-20-9-15/h3-4,6,8-9,13H,5,7,10-12H2,1-2H3/t13-,19-/m1/s1
InChIKeyDGXINMVHYULKPK-BFUOFWGJSA-N
MW354.41 g/mol
LogP1.89
Rot. Bonds3

About (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 124893271) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID124893271
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1cc(C(=O)N2C[C@@H](C)[C@@]3(CCN(Cc4cccnc4)C3=O)C2)no1
InChIInChI=1S/C19H22N4O3/c1-13-10-23(17(24)16-8-14(2)26-21-16)12-19(13)5-7-22(18(19)25)11-15-4-3-6-20-9-15/h3-4,6,8-9,13H,5,7,10-12H2,1-2H3/t13-,19-/m1/s1
InChIKeyDGXINMVHYULKPK-BFUOFWGJSA-N
XLogP1.89
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392323
(5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687799
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133140106
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471715
(5R,9R)-9-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471750
(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831092
(3S)-1-methyl-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469573
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155852093
(5-methyl-1,2-oxazol-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70755585
(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 131689971
4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 131681869
[(3aR,7aS)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 124893689

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 124893271) is (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is Cc1cc(C(=O)N2C[C@@H](C)[C@@]3(CCN(Cc4cccnc4)C3=O)C2)no1.
What is the InChIKey of (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is DGXINMVHYULKPK-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-10-23(17(24)16-8-14(2)26-21-16)12-19(13)5-7-22(18(19)25)11-15-4-3-6-20-9-15/h3-4,6,8-9,13H,5,7,10-12H2,1-2H3/t13-,19-/m1/s1.
What are the key properties of (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 354.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 124893271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).