6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile

C30H28N4O3 — CID 139492749

IUPAC6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(C#N)cn2)cc(C)c1C1C(=O)CC2(CCN(C(=O)c3ccccn3)CC2)CC1=O
InChIInChI=1S/C30H28N4O3/c1-19-13-22(23-7-6-21(17-31)18-33-23)14-20(2)27(19)28-25(35)15-30(16-26(28)36)8-11-34(12-9-30)29(37)24-5-3-4-10-32-24/h3-7,10,13-14,18,28H,8-9,11-12,15-16H2,1-2H3
InChIKeyKDLOMWJFVXACAU-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.57
Rot. Bonds3

About 6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile

6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile (PubChem CID 139492749) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
PubChem CID139492749
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(C#N)cn2)cc(C)c1C1C(=O)CC2(CCN(C(=O)c3ccccn3)CC2)CC1=O
InChIInChI=1S/C30H28N4O3/c1-19-13-22(23-7-6-21(17-31)18-33-23)14-20(2)27(19)28-25(35)15-30(16-26(28)36)8-11-34(12-9-30)29(37)24-5-3-4-10-32-24/h3-7,10,13-14,18,28H,8-9,11-12,15-16H2,1-2H3
InChIKeyKDLOMWJFVXACAU-UHFFFAOYSA-N
XLogP4.57
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile
CID 162502373
6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 139492743
6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 139492769
6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 167637175
6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 162502329
3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492684
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477270
3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139492678
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
CID 167065880
6-(4,4-dimethylazepane-1-carbonyl)pyridine-3-carbonitrile
CID 65281399
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 160656801
6-(4-aminopiperidine-1-carbonyl)pyridine-3-carbonitrile
CID 63723580

Frequently Asked Questions

What is the IUPAC name of 6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile (CID 139492749) is 6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile is Cc1cc(-c2ccc(C#N)cn2)cc(C)c1C1C(=O)CC2(CCN(C(=O)c3ccccn3)CC2)CC1=O.
What is the InChIKey of 6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The InChIKey is KDLOMWJFVXACAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-19-13-22(23-7-6-21(17-31)18-33-23)14-20(2)27(19)28-25(35)15-30(16-26(28)36)8-11-34(12-9-30)29(37)24-5-3-4-10-32-24/h3-7,10,13-14,18,28H,8-9,11-12,15-16H2,1-2H3.
What are the key properties of 6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile has a molecular weight of 492.58 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139492749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).