N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide

C26H39N5O2 — CID 138533857

IUPACN-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NCCC#N)C(O)N2CC1CCC1
InChIInChI=1S/C26H39N5O2/c1-29(2)26(22-10-4-3-5-11-22)14-12-25(13-15-26)20-30(19-23(32)28-17-7-16-27)24(33)31(25)18-21-8-6-9-21/h3-5,10-11,21,24,33H,6-9,12-15,17-20H2,1-2H3,(H,28,32)
InChIKeyLOJFVSDFFHZDQU-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.48
Rot. Bonds8

About N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide

N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 138533857) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide
PubChem CID138533857
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC NameN-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NCCC#N)C(O)N2CC1CCC1
InChIInChI=1S/C26H39N5O2/c1-29(2)26(22-10-4-3-5-11-22)14-12-25(13-15-26)20-30(19-23(32)28-17-7-16-27)24(33)31(25)18-21-8-6-9-21/h3-5,10-11,21,24,33H,6-9,12-15,17-20H2,1-2H3,(H,28,32)
InChIKeyLOJFVSDFFHZDQU-UHFFFAOYSA-N
XLogP2.48
TPSA82.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide (CID 138533857) is N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NCCC#N)C(O)N2CC1CCC1.
What is the InChIKey of N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The InChIKey is LOJFVSDFFHZDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-29(2)26(22-10-4-3-5-11-22)14-12-25(13-15-26)20-30(19-23(32)28-17-7-16-27)24(33)31(25)18-21-8-6-9-21/h3-5,10-11,21,24,33H,6-9,12-15,17-20H2,1-2H3,(H,28,32).
What are the key properties of N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 453.63 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-hydroxy-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 138533857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).