[(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone

C23H41N3O3 — CID 125462383

IUPAC[(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone
SMILESCC(C)CN1CCN([C@H]2CCOC3(CCN(C(=O)C4CCOCC4)CC3)C2)CC1
InChIInChI=1S/C23H41N3O3/c1-19(2)18-24-10-12-25(13-11-24)21-5-16-29-23(17-21)6-8-26(9-7-23)22(27)20-3-14-28-15-4-20/h19-21H,3-18H2,1-2H3/t21-/m0/s1
InChIKeyRHJPSXJPWOOAFJ-NRFANRHFSA-N
MW407.60 g/mol
LogP2.23
Rot. Bonds4

About [(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone

[(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone (PubChem CID 125462383) has the molecular formula C23H41N3O3 and a molecular weight of 407.60 g/mol. Its IUPAC name is [(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone
PubChem CID125462383
Molecular FormulaC23H41N3O3
Molecular Weight407.60 g/mol
Exact Mass407.31
IUPAC Name[(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone
SMILESCC(C)CN1CCN([C@H]2CCOC3(CCN(C(=O)C4CCOCC4)CC3)C2)CC1
InChIInChI=1S/C23H41N3O3/c1-19(2)18-24-10-12-25(13-11-24)21-5-16-29-23(17-21)6-8-26(9-7-23)22(27)20-3-14-28-15-4-20/h19-21H,3-18H2,1-2H3/t21-/m0/s1
InChIKeyRHJPSXJPWOOAFJ-NRFANRHFSA-N
XLogP2.23
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462429
(4R)-N,N-diethyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 125462320
2-cyclopentyl-1-[(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462412
[4-(2-methylpropyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 113072893
oxan-4-yl-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462293
[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
CID 125462334
(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 125462369
cyclopropyl-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462234
[1-(2-methylpropyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 883920
N-ethyl-4-morpholin-4-yl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919079
(4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
CID 125462282
1-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidin-4-yl]ethanone
CID 79905880

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone (CID 125462383) is [(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone is CC(C)CN1CCN([C@H]2CCOC3(CCN(C(=O)C4CCOCC4)CC3)C2)CC1.
What is the InChIKey of [(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone?
The InChIKey is RHJPSXJPWOOAFJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H41N3O3/c1-19(2)18-24-10-12-25(13-11-24)21-5-16-29-23(17-21)6-8-26(9-7-23)22(27)20-3-14-28-15-4-20/h19-21H,3-18H2,1-2H3/t21-/m0/s1.
What are the key properties of [(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone?
[(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone has a molecular weight of 407.60 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 125462383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).