formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide

C21H31N3O7 — CID 166598198

IUPACformic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide
SMILESCCC(=O)N[C@H]1COC2(CCN(C(=O)Cn3ccc(=O)cc3)CC2)C[C@]1(C)O.O=CO
InChIInChI=1S/C20H29N3O5.CH2O2/c1-3-17(25)21-16-13-28-20(14-19(16,2)27)6-10-23(11-7-20)18(26)12-22-8-4-15(24)5-9-22;2-1-3/h4-5,8-9,16,27H,3,6-7,10-14H2,1-2H3,(H,21,25);1H,(H,2,3)/t16-,19-;/m0./s1
InChIKeyNXINAFTVALTOFV-QSVLQNJRSA-N
MW437.49 g/mol
LogP-0.02
Rot. Bonds4

About formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide

formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide (PubChem CID 166598198) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide.

Molecular Properties

Compound Nameformic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide
PubChem CID166598198
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Nameformic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide
SMILESCCC(=O)N[C@H]1COC2(CCN(C(=O)Cn3ccc(=O)cc3)CC2)C[C@]1(C)O.O=CO
InChIInChI=1S/C20H29N3O5.CH2O2/c1-3-17(25)21-16-13-28-20(14-19(16,2)27)6-10-23(11-7-20)18(26)12-22-8-4-15(24)5-9-22;2-1-3/h4-5,8-9,16,27H,3,6-7,10-14H2,1-2H3,(H,21,25);1H,(H,2,3)/t16-,19-;/m0./s1
InChIKeyNXINAFTVALTOFV-QSVLQNJRSA-N
XLogP-0.02
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R)-3-hydroxy-4-methyl-9-[2-(2-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 166614505
N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
CID 165419782
formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide
CID 171711278
formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide
CID 171710922
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid
CID 166598754
N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid
CID 171708789
N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide
CID 169420731
1-[2-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-oxoethyl]pyridin-2-one
CID 164689718
N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide
CID 165426143
1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone
CID 110124931
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
CID 163305287
N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
CID 169420088

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide?
The IUPAC name of formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide (CID 166598198) is formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide.
What is the SMILES notation for formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide?
The canonical SMILES for formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide is CCC(=O)N[C@H]1COC2(CCN(C(=O)Cn3ccc(=O)cc3)CC2)C[C@]1(C)O.O=CO.
What is the InChIKey of formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide?
The InChIKey is NXINAFTVALTOFV-QSVLQNJRSA-N. The full InChI is InChI=1S/C20H29N3O5.CH2O2/c1-3-17(25)21-16-13-28-20(14-19(16,2)27)6-10-23(11-7-20)18(26)12-22-8-4-15(24)5-9-22;2-1-3/h4-5,8-9,16,27H,3,6-7,10-14H2,1-2H3,(H,21,25);1H,(H,2,3)/t16-,19-;/m0./s1.
What are the key properties of formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide?
formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide has a molecular weight of 437.49 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide is sourced from PubChem (CID 166598198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).