N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide

C21H26N4O4 — CID 169411648

IUPACN-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide
SMILESC[C@]1(O)CC2(CCN(Cc3c[nH]c(C#N)c3)CC2)OC[C@@H]1NC(=O)c1ccoc1
InChIInChI=1S/C21H26N4O4/c1-20(27)14-21(29-13-18(20)24-19(26)16-2-7-28-12-16)3-5-25(6-4-21)11-15-8-17(9-22)23-10-15/h2,7-8,10,12,18,23,27H,3-6,11,13-14H2,1H3,(H,24,26)/t18-,20-/m0/s1
InChIKeyCHJQTWUFBBYRER-ICSRJNTNSA-N
MW398.46 g/mol
LogP1.78
Rot. Bonds4

About N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide

N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide (PubChem CID 169411648) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide
PubChem CID169411648
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide
SMILESC[C@]1(O)CC2(CCN(Cc3c[nH]c(C#N)c3)CC2)OC[C@@H]1NC(=O)c1ccoc1
InChIInChI=1S/C21H26N4O4/c1-20(27)14-21(29-13-18(20)24-19(26)16-2-7-28-12-16)3-5-25(6-4-21)11-15-8-17(9-22)23-10-15/h2,7-8,10,12,18,23,27H,3-6,11,13-14H2,1H3,(H,24,26)/t18-,20-/m0/s1
InChIKeyCHJQTWUFBBYRER-ICSRJNTNSA-N
XLogP1.78
TPSA114.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide with MolForge

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Related Compounds

N-[(4S,5R)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]furan-2-carboxamide
CID 169411102
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
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
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
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
N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 169418022
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
N-[(3S,4S)-4-hydroxy-4,9-dimethyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 169422181
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 154916032
(3S,4S)-9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164694106
2-[4-[[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenoxy]acetamide
CID 164689659
N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide
CID 164699844

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide?
The IUPAC name of N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide (CID 169411648) is N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide is C[C@]1(O)CC2(CCN(Cc3c[nH]c(C#N)c3)CC2)OC[C@@H]1NC(=O)c1ccoc1.
What is the InChIKey of N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide?
The InChIKey is CHJQTWUFBBYRER-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-20(27)14-21(29-13-18(20)24-19(26)16-2-7-28-12-16)3-5-25(6-4-21)11-15-8-17(9-22)23-10-15/h2,7-8,10,12,18,23,27H,3-6,11,13-14H2,1H3,(H,24,26)/t18-,20-/m0/s1.
What are the key properties of N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide?
N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide is sourced from PubChem (CID 169411648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).