[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone

C23H36N4O2 — CID 125462334

IUPAC[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
SMILESCC(C)CN1CCN([C@@H]2CCOC3(CCN(C(=O)c4cccnc4)CC3)C2)CC1
InChIInChI=1S/C23H36N4O2/c1-19(2)18-25-11-13-26(14-12-25)21-5-15-29-23(16-21)6-9-27(10-7-23)22(28)20-4-3-8-24-17-20/h3-4,8,17,19,21H,5-7,9-16,18H2,1-2H3/t21-/m1/s1
InChIKeyNVUZSKTYSDFLGR-OAQYLSRUSA-N
MW400.57 g/mol
LogP2.51
Rot. Bonds4

About [(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone

[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone (PubChem CID 125462334) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is [(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
PubChem CID125462334
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
SMILESCC(C)CN1CCN([C@@H]2CCOC3(CCN(C(=O)c4cccnc4)CC3)C2)CC1
InChIInChI=1S/C23H36N4O2/c1-19(2)18-25-11-13-26(14-12-25)21-5-15-29-23(16-21)6-9-27(10-7-23)22(28)20-4-3-8-24-17-20/h3-4,8,17,19,21H,5-7,9-16,18H2,1-2H3/t21-/m1/s1
InChIKeyNVUZSKTYSDFLGR-OAQYLSRUSA-N
XLogP2.51
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.51
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
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
[(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone
CID 125462383
(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 125462369
(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
(3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462207
(6-methyl-3-pyridinyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 164640193
(4R)-9-(benzenesulfonyl)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
CID 125462282
pyridin-3-yl-[(3S)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418982
1-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-pyridin-3-ylethanone
CID 125462418
[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)piperazin-1-yl]-phenylmethanone
CID 146040357

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone (CID 125462334) is [(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone is CC(C)CN1CCN([C@@H]2CCOC3(CCN(C(=O)c4cccnc4)CC3)C2)CC1.
What is the InChIKey of [(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone?
The InChIKey is NVUZSKTYSDFLGR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-19(2)18-25-11-13-26(14-12-25)21-5-15-29-23(16-21)6-9-27(10-7-23)22(28)20-4-3-8-24-17-20/h3-4,8,17,19,21H,5-7,9-16,18H2,1-2H3/t21-/m1/s1.
What are the key properties of [(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone?
[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone has a molecular weight of 400.57 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 125462334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).