3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile

C24H27N3O2 — CID 97370042

IUPAC3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
SMILESCOc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc(C#N)c2)C3)c1
InChIInChI=1S/C24H27N3O2/c1-29-22-7-3-5-20(15-22)17-26-11-8-24(9-12-26)10-13-27(18-24)23(28)21-6-2-4-19(14-21)16-25/h2-7,14-15H,8-13,17-18H2,1H3
InChIKeyZNSZPEHRMZPPHY-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.70
Rot. Bonds4

About 3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile

3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile (PubChem CID 97370042) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
PubChem CID97370042
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
SMILESCOc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc(C#N)c2)C3)c1
InChIInChI=1S/C24H27N3O2/c1-29-22-7-3-5-20(15-22)17-26-11-8-24(9-12-26)10-13-27(18-24)23(28)21-6-2-4-19(14-21)16-25/h2-7,14-15H,8-13,17-18H2,1H3
InChIKeyZNSZPEHRMZPPHY-UHFFFAOYSA-N
XLogP3.70
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxyphenyl)-[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482722
(3-methoxyphenyl)-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482724
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
(3-methoxyphenyl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 134078666
methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate
CID 25452913
3-[9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
CID 131655214
3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 110399261
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 24731106
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile?
The IUPAC name of 3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile (CID 97370042) is 3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile.
What is the SMILES notation for 3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile?
The canonical SMILES for 3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile is COc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc(C#N)c2)C3)c1.
What is the InChIKey of 3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile?
The InChIKey is ZNSZPEHRMZPPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-29-22-7-3-5-20(15-22)17-26-11-8-24(9-12-26)10-13-27(18-24)23(28)21-6-2-4-19(14-21)16-25/h2-7,14-15H,8-13,17-18H2,1H3.
What are the key properties of 3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile?
3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile has a molecular weight of 389.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile is sourced from PubChem (CID 97370042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).