[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

C28H28ClN3O5 — CID 171683667

IUPAC[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESCOc1cc(C)c(C(=O)N2CCN(C(=O)c3ccc(Oc4ccc(Cl)cn4)cc3)C3(CC3)C2)cc1OC
InChIInChI=1S/C28H28ClN3O5/c1-18-14-23(35-2)24(36-3)15-22(18)27(34)31-12-13-32(28(17-31)10-11-28)26(33)19-4-7-21(8-5-19)37-25-9-6-20(29)16-30-25/h4-9,14-16H,10-13,17H2,1-3H3
InChIKeyPJEWXXVTFFRMFL-UHFFFAOYSA-N
MW522.00 g/mol
LogP4.98
Rot. Bonds6

About [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (PubChem CID 171683667) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
PubChem CID171683667
Molecular FormulaC28H28ClN3O5
Molecular Weight522.00 g/mol
Exact Mass521.17
IUPAC Name[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESCOc1cc(C)c(C(=O)N2CCN(C(=O)c3ccc(Oc4ccc(Cl)cn4)cc3)C3(CC3)C2)cc1OC
InChIInChI=1S/C28H28ClN3O5/c1-18-14-23(35-2)24(36-3)15-22(18)27(34)31-12-13-32(28(17-31)10-11-28)26(33)19-4-7-21(8-5-19)37-25-9-6-20(29)16-30-25/h4-9,14-16H,10-13,17H2,1-3H3
InChIKeyPJEWXXVTFFRMFL-UHFFFAOYSA-N
XLogP4.98
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone with MolForge

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Related Compounds

[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
[7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 171685782
1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone
CID 171684496
[4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 171684153
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
[2-(5-chloro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
CID 4296379
(4-chlorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110802853
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
[4-[(5-amino-2-pyridinyl)oxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 50742570
6-(4-bromophenoxy)-N-(4,5-dimethoxy-2-methylphenyl)pyridine-3-carboxamide
CID 55786958
[4-(2,4-dimethylpyrimidine-5-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 70773461
N-(5-chloro-2-pyridinyl)-3-methoxy-4-methylbenzamide
CID 47122719

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The IUPAC name of [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (CID 171683667) is [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.
What is the SMILES notation for [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The canonical SMILES for [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is COc1cc(C)c(C(=O)N2CCN(C(=O)c3ccc(Oc4ccc(Cl)cn4)cc3)C3(CC3)C2)cc1OC.
What is the InChIKey of [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The InChIKey is PJEWXXVTFFRMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-18-14-23(35-2)24(36-3)15-22(18)27(34)31-12-13-32(28(17-31)10-11-28)26(33)19-4-7-21(8-5-19)37-25-9-6-20(29)16-30-25/h4-9,14-16H,10-13,17H2,1-3H3.
What are the key properties of [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone has a molecular weight of 522.00 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is sourced from PubChem (CID 171683667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).