1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C20H31N5O2 — CID 135105492

IUPAC1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCO[C@@H]1CCC[C@]12CCCN(C(=O)CN1CCN(c3ncccn3)CC1)C2
InChIInChI=1S/C20H31N5O2/c1-27-17-5-2-6-20(17)7-3-10-25(16-20)18(26)15-23-11-13-24(14-12-23)19-21-8-4-9-22-19/h4,8-9,17H,2-3,5-7,10-16H2,1H3/t17-,20-/m1/s1
InChIKeyKUHSRXJDJKSEMQ-YLJYHZDGSA-N
MW373.50 g/mol
LogP1.41
Rot. Bonds4

About 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 135105492) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID135105492
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCO[C@@H]1CCC[C@]12CCCN(C(=O)CN1CCN(c3ncccn3)CC1)C2
InChIInChI=1S/C20H31N5O2/c1-27-17-5-2-6-20(17)7-3-10-25(16-20)18(26)15-23-11-13-24(14-12-23)19-21-8-4-9-22-19/h4,8-9,17H,2-3,5-7,10-16H2,1H3/t17-,20-/m1/s1
InChIKeyKUHSRXJDJKSEMQ-YLJYHZDGSA-N
XLogP1.41
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-piperidin-1-ylethanone
CID 135100752
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
1-[2-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 164693700
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164695123
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
(6R,11S)-11-hydroxy-8-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164696122
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 164689714
1-(2,8-diazaspiro[4.5]decan-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 91839669
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41337436
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 138382516
(4R,5R)-4-methoxy-7-pyridin-2-yl-7-azaspiro[4.5]decane
CID 135090113

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 135105492) is 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CO[C@@H]1CCC[C@]12CCCN(C(=O)CN1CCN(c3ncccn3)CC1)C2.
What is the InChIKey of 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is KUHSRXJDJKSEMQ-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-27-17-5-2-6-20(17)7-3-10-25(16-20)18(26)15-23-11-13-24(14-12-23)19-21-8-4-9-22-19/h4,8-9,17H,2-3,5-7,10-16H2,1H3/t17-,20-/m1/s1.
What are the key properties of 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 373.50 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 135105492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).