N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C18H24N4O4 — CID 165421605

IUPACN-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)CCOC2(CCN(C(=O)c3cc(C#N)c[nH]3)CC2)[C@@H]1O
InChIInChI=1S/C18H24N4O4/c1-12(23)21-17(2)5-8-26-18(16(17)25)3-6-22(7-4-18)15(24)14-9-13(10-19)11-20-14/h9,11,16,20,25H,3-8H2,1-2H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyWVECFFITZQKBER-SJORKVTESA-N
MW360.41 g/mol
LogP0.54
Rot. Bonds2

About N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 165421605) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID165421605
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC NameN-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)CCOC2(CCN(C(=O)c3cc(C#N)c[nH]3)CC2)[C@@H]1O
InChIInChI=1S/C18H24N4O4/c1-12(23)21-17(2)5-8-26-18(16(17)25)3-6-22(7-4-18)15(24)14-9-13(10-19)11-20-14/h9,11,16,20,25H,3-8H2,1-2H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyWVECFFITZQKBER-SJORKVTESA-N
XLogP0.54
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide with MolForge

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Related Compounds

5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile
CID 135089310
N-[(4S,5R)-9-(5-acetylthiophene-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420192
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
N-[(4R,5S)-5-hydroxy-9-(1H-indazole-3-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137335512
N-[(4S,5R)-9-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420489
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135110996
N-[(4R,5S)-5-hydroxy-9-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135087354
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
5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile
CID 131907059
N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide
CID 135100190
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409
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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of 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) is N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CC(=O)N[C@@]1(C)CCOC2(CCN(C(=O)c3cc(C#N)c[nH]3)CC2)[C@@H]1O.
What is the InChIKey of N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is WVECFFITZQKBER-SJORKVTESA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(23)21-17(2)5-8-26-18(16(17)25)3-6-22(7-4-18)15(24)14-9-13(10-19)11-20-14/h9,11,16,20,25H,3-8H2,1-2H3,(H,21,23)/t16-,17+/m1/s1.
What are the key properties of N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 360.41 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 165421605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).