(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

C26H42N4O2 — CID 125462369

IUPAC(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(C)CN1CCN([C@H]2CCOC3(CCN(C(=O)NCCc4ccccc4)CC3)C2)CC1
InChIInChI=1S/C26H42N4O2/c1-22(2)21-28-15-17-29(18-16-28)24-9-19-32-26(20-24)10-13-30(14-11-26)25(31)27-12-8-23-6-4-3-5-7-23/h3-7,22,24H,8-21H2,1-2H3,(H,27,31)/t24-/m0/s1
InChIKeyQGQCHPKOMKOUEN-DEOSSOPVSA-N
MW442.65 g/mol
LogP3.23
Rot. Bonds6

About (4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 125462369) has the molecular formula C26H42N4O2 and a molecular weight of 442.65 g/mol. Its IUPAC name is (4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID125462369
Molecular FormulaC26H42N4O2
Molecular Weight442.65 g/mol
Exact Mass442.33
IUPAC Name(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(C)CN1CCN([C@H]2CCOC3(CCN(C(=O)NCCc4ccccc4)CC3)C2)CC1
InChIInChI=1S/C26H42N4O2/c1-22(2)21-28-15-17-29(18-16-28)24-9-19-32-26(20-24)10-13-30(14-11-26)25(31)27-12-8-23-6-4-3-5-7-23/h3-7,22,24H,8-21H2,1-2H3,(H,27,31)/t24-/m0/s1
InChIKeyQGQCHPKOMKOUEN-DEOSSOPVSA-N
XLogP3.23
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylethyl)-4-pyrrolidin-1-yl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91908254
1-[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462429
(4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
CID 125462282
[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
CID 125462334
(4R)-N,N-diethyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 125462320
[(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone
CID 125462383
2-cyclopentyl-1-[(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462412
3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125462444
N-tert-butyl-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91924297
N-ethyl-4-morpholin-4-yl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919079
2-phenyl-1-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462353
N-benzyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 47120826

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of (4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 125462369) is (4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for (4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for (4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is CC(C)CN1CCN([C@H]2CCOC3(CCN(C(=O)NCCc4ccccc4)CC3)C2)CC1.
What is the InChIKey of (4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is QGQCHPKOMKOUEN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H42N4O2/c1-22(2)21-28-15-17-29(18-16-28)24-9-19-32-26(20-24)10-13-30(14-11-26)25(31)27-12-8-23-6-4-3-5-7-23/h3-7,22,24H,8-21H2,1-2H3,(H,27,31)/t24-/m0/s1.
What are the key properties of (4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 442.65 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 125462369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).