N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide

C21H32N4O4 — CID 135095062

IUPACN-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide
SMILESCNCC(=O)N1CCC2(CC1)C[C@](C)(NC(=O)CCc1ccncc1)[C@@H](O)CO2
InChIInChI=1S/C21H32N4O4/c1-20(24-18(27)4-3-16-5-9-23-10-6-16)15-21(29-14-17(20)26)7-11-25(12-8-21)19(28)13-22-2/h5-6,9-10,17,22,26H,3-4,7-8,11-15H2,1-2H3,(H,24,27)/t17-,20-/m0/s1
InChIKeyYJRHWHXKMQDNMU-PXNSSMCTSA-N
MW404.51 g/mol
LogP0.25
Rot. Bonds6

About N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide

N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide (PubChem CID 135095062) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide
PubChem CID135095062
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC NameN-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide
SMILESCNCC(=O)N1CCC2(CC1)C[C@](C)(NC(=O)CCc1ccncc1)[C@@H](O)CO2
InChIInChI=1S/C21H32N4O4/c1-20(24-18(27)4-3-16-5-9-23-10-6-16)15-21(29-14-17(20)26)7-11-25(12-8-21)19(28)13-22-2/h5-6,9-10,17,22,26H,3-4,7-8,11-15H2,1-2H3,(H,24,27)/t17-,20-/m0/s1
InChIKeyYJRHWHXKMQDNMU-PXNSSMCTSA-N
XLogP0.25
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride
CID 154916262
N-[(3R,4S)-3-hydroxy-4-methyl-9-propanoyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 135088449
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,4R)-3-hydroxy-9-(imidazo[1,2-a]pyridine-6-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 165427502
N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
CID 137338248
N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135116356
2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137337369
formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[2-(methylamino)-2-oxoethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]furan-2-carboxamide
CID 171711429
2-(dimethylamino)-1-[3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 131641585
4,4-dimethyl-1-(3-pyridin-4-ylpropanoyl)piperidin-3-one
CID 115276831
1-[2-methyl-2-(methylaminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 115270676
1-(3-pyridin-4-ylpropanoyl)piperidin-4-one
CID 82475134

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide?
The IUPAC name of N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide (CID 135095062) is N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide is CNCC(=O)N1CCC2(CC1)C[C@](C)(NC(=O)CCc1ccncc1)[C@@H](O)CO2.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide?
The InChIKey is YJRHWHXKMQDNMU-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-20(24-18(27)4-3-16-5-9-23-10-6-16)15-21(29-14-17(20)26)7-11-25(12-8-21)19(28)13-22-2/h5-6,9-10,17,22,26H,3-4,7-8,11-15H2,1-2H3,(H,24,27)/t17-,20-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide?
N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide has a molecular weight of 404.51 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 135095062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).