1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone

C30H36N4O3 — CID 3859343

IUPAC1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(C)n(Cc3ccncc3)c1C)C2
InChIInChI=1S/C30H36N4O3/c1-22-6-4-5-7-27(22)37-20-28(35)32-15-10-30(11-16-32)12-17-33(21-30)29(36)26-18-23(2)34(24(26)3)19-25-8-13-31-14-9-25/h4-9,13-14,18H,10-12,15-17,19-21H2,1-3H3
InChIKeyPWLYDURXIAZXAJ-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.39
Rot. Bonds6

About 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone

1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 3859343) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone
PubChem CID3859343
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(C)n(Cc3ccncc3)c1C)C2
InChIInChI=1S/C30H36N4O3/c1-22-6-4-5-7-27(22)37-20-28(35)32-15-10-30(11-16-32)12-17-33(21-30)29(36)26-18-23(2)34(24(26)3)19-25-8-13-31-14-9-25/h4-9,13-14,18H,10-12,15-17,19-21H2,1-3H3
InChIKeyPWLYDURXIAZXAJ-UHFFFAOYSA-N
XLogP4.39
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone with MolForge

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Related Compounds

2-benzyl-8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70750695
2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798910
[2-methyl-1-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl] acetate
CID 3759568
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 3607871
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
[3-methoxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 132764030
N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 6078595
2-(2-methylphenoxy)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297256
N-[(2S)-1-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]acetamide
CID 74225151
(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401713
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone (CID 3859343) is 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(C)n(Cc3ccncc3)c1C)C2.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is PWLYDURXIAZXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-22-6-4-5-7-27(22)37-20-28(35)32-15-10-30(11-16-32)12-17-33(21-30)29(36)26-18-23(2)34(24(26)3)19-25-8-13-31-14-9-25/h4-9,13-14,18H,10-12,15-17,19-21H2,1-3H3.
What are the key properties of 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone?
1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 500.64 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 3859343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).