3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one

C24H23ClN4O4 — CID 110150328

IUPAC3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
SMILESO=C1OC2(COCCN(Cc3cccc(Oc4ncccn4)c3)C2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN4O4/c25-19-5-7-20(8-6-19)29-16-24(33-23(29)30)15-28(11-12-31-17-24)14-18-3-1-4-21(13-18)32-22-26-9-2-10-27-22/h1-10,13H,11-12,14-17H2
InChIKeyPDZSSHWLUCUPQX-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.15
Rot. Bonds5

About 3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one

3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one (PubChem CID 110150328) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
PubChem CID110150328
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
SMILESO=C1OC2(COCCN(Cc3cccc(Oc4ncccn4)c3)C2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN4O4/c25-19-5-7-20(8-6-19)29-16-24(33-23(29)30)15-28(11-12-31-17-24)14-18-3-1-4-21(13-18)32-22-26-9-2-10-27-22/h1-10,13H,11-12,14-17H2
InChIKeyPDZSSHWLUCUPQX-UHFFFAOYSA-N
XLogP4.15
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
CID 129454527
3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
CID 110151860
2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 2838087
8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 155858188
2-[(5S)-3-(4-chlorophenyl)-2-oxo-1,10-dioxa-3,7-diazaspiro[4.6]undecan-7-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 129458251
3-(4-chlorophenyl)-7-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110150171
2-[(5S)-3-(4-chlorophenyl)-2-oxo-1,10-dioxa-3,7-diazaspiro[4.6]undecan-7-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 129455239
6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773420
(5S)-9-phenyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 125021048
4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659019
(6R)-4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374631
(5S)-3-methyl-7-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95869955

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one (CID 110150328) is 3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one is O=C1OC2(COCCN(Cc3cccc(Oc4ncccn4)c3)C2)CN1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
The InChIKey is PDZSSHWLUCUPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c25-19-5-7-20(8-6-19)29-16-24(33-23(29)30)15-28(11-12-31-17-24)14-18-3-1-4-21(13-18)32-22-26-9-2-10-27-22/h1-10,13H,11-12,14-17H2.
What are the key properties of 3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one has a molecular weight of 466.93 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 110150328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).