3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile

C27H32N4O4 — CID 67165895

IUPAC3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile
SMILESCOc1ccc(C(=O)N2CCC3(CC2)NC(C(C)C)C(=O)N3Cc2cccc(C#N)c2)cc1OC
InChIInChI=1S/C27H32N4O4/c1-18(2)24-26(33)31(17-20-7-5-6-19(14-20)16-28)27(29-24)10-12-30(13-11-27)25(32)21-8-9-22(34-3)23(15-21)35-4/h5-9,14-15,18,24,29H,10-13,17H2,1-4H3
InChIKeyIDSLBLCXZCJMGX-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.16
Rot. Bonds6

About 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile

3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile (PubChem CID 67165895) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile
PubChem CID67165895
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile
SMILESCOc1ccc(C(=O)N2CCC3(CC2)NC(C(C)C)C(=O)N3Cc2cccc(C#N)c2)cc1OC
InChIInChI=1S/C27H32N4O4/c1-18(2)24-26(33)31(17-20-7-5-6-19(14-20)16-28)27(29-24)10-12-30(13-11-27)25(32)21-8-9-22(34-3)23(15-21)35-4/h5-9,14-15,18,24,29H,10-13,17H2,1-4H3
InChIKeyIDSLBLCXZCJMGX-UHFFFAOYSA-N
XLogP3.16
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile with MolForge

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Related Compounds

(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166062
3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
CID 67166716
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one;(2S)-2,4-dibenzyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 161391128
3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile
CID 86892097
3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 110399261
8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165239
(3,4-dimethoxyphenyl)-[4-[(3-propan-2-yloxyphenyl)methyl]piperazin-1-yl]methanone
CID 55832003
(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145213
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile (CID 67165895) is 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile is COc1ccc(C(=O)N2CCC3(CC2)NC(C(C)C)C(=O)N3Cc2cccc(C#N)c2)cc1OC.
What is the InChIKey of 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile?
The InChIKey is IDSLBLCXZCJMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18(2)24-26(33)31(17-20-7-5-6-19(14-20)16-28)27(29-24)10-12-30(13-11-27)25(32)21-8-9-22(34-3)23(15-21)35-4/h5-9,14-15,18,24,29H,10-13,17H2,1-4H3.
What are the key properties of 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile?
3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile has a molecular weight of 476.58 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile is sourced from PubChem (CID 67165895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).