1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one

C26H32N4O6 — CID 3849379

IUPAC1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)N2CCC3(CCN(C(=O)C=Cc4cnc(OC)nc4OC)C3)CC2)c1
InChIInChI=1S/C26H32N4O6/c1-33-19-6-7-21(34-2)20(15-19)24(32)29-12-9-26(10-13-29)11-14-30(17-26)22(31)8-5-18-16-27-25(36-4)28-23(18)35-3/h5-8,15-16H,9-14,17H2,1-4H3
InChIKeyWCBACIBOPSRKIP-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.68
Rot. Bonds7

About 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one

1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one (PubChem CID 3849379) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
PubChem CID3849379
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)N2CCC3(CCN(C(=O)C=Cc4cnc(OC)nc4OC)C3)CC2)c1
InChIInChI=1S/C26H32N4O6/c1-33-19-6-7-21(34-2)20(15-19)24(32)29-12-9-26(10-13-29)11-14-30(17-26)22(31)8-5-18-16-27-25(36-4)28-23(18)35-3/h5-8,15-16H,9-14,17H2,1-4H3
InChIKeyWCBACIBOPSRKIP-UHFFFAOYSA-N
XLogP2.68
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 3804087
(2,5-dimethoxyphenyl)-[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3852997
8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3548836
N-(1-adamantyl)-8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3867914
(2,5-dimethoxyphenyl)-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 74227669
(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3721809
methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate
CID 3672768
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
CID 688431
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(2-methoxy-5-methylphenyl)-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 112534319
[2-(5-chloro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
CID 4296379

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one (CID 3849379) is 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one is COc1ccc(OC)c(C(=O)N2CCC3(CCN(C(=O)C=Cc4cnc(OC)nc4OC)C3)CC2)c1.
What is the InChIKey of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is WCBACIBOPSRKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-33-19-6-7-21(34-2)20(15-19)24(32)29-12-9-26(10-13-29)11-14-30(17-26)22(31)8-5-18-16-27-25(36-4)28-23(18)35-3/h5-8,15-16H,9-14,17H2,1-4H3.
What are the key properties of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one?
1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 496.56 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 3849379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).