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

C21H26N4O4 — CID 169411102

IUPACN-[(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
SMILESC[C@]1(NC(=O)c2ccco2)CCOC2(CCN(Cc3c[nH]c(C#N)c3)CC2)[C@@H]1O
InChIInChI=1S/C21H26N4O4/c1-20(24-18(26)17-3-2-9-28-17)6-10-29-21(19(20)27)4-7-25(8-5-21)14-15-11-16(12-22)23-13-15/h2-3,9,11,13,19,23,27H,4-8,10,14H2,1H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyIGIUMIVIUDOGKA-UXHICEINSA-N
MW398.46 g/mol
LogP1.78
Rot. Bonds4

About 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

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 (PubChem CID 169411102) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID169411102
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[(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
SMILESC[C@]1(NC(=O)c2ccco2)CCOC2(CCN(Cc3c[nH]c(C#N)c3)CC2)[C@@H]1O
InChIInChI=1S/C21H26N4O4/c1-20(24-18(26)17-3-2-9-28-17)6-10-29-21(19(20)27)4-7-25(8-5-21)14-15-11-16(12-22)23-13-15/h2-3,9,11,13,19,23,27H,4-8,10,14H2,1H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyIGIUMIVIUDOGKA-UXHICEINSA-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

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Related Compounds

N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
CID 169417272
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409
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
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-prop-2-enoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 137343814
N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165421605
1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide
CID 169422223
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide
CID 169421567
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 169415115
N-[(4R,5S)-9-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344254
1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide
CID 169421077
2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 169412491
N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 137336615

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(NC(=O)c2ccco2)CCOC2(CCN(Cc3c[nH]c(C#N)c3)CC2)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is IGIUMIVIUDOGKA-UXHICEINSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-20(24-18(26)17-3-2-9-28-17)6-10-29-21(19(20)27)4-7-25(8-5-21)14-15-11-16(12-22)23-13-15/h2-3,9,11,13,19,23,27H,4-8,10,14H2,1H3,(H,24,26)/t19-,20+/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 169411102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).