2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile

C29H35N5O2 — CID 155597349

IUPAC2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile
SMILESCNCCc1ccc(C#N)cc1.O=C(CC1=CCCC=C1)Nc1ccc(N2CCC3(COC3)C2)cn1
InChIInChI=1S/C19H23N3O2.C10H12N2/c23-18(10-15-4-2-1-3-5-15)21-17-7-6-16(11-20-17)22-9-8-19(12-22)13-24-14-19;1-12-7-6-9-2-4-10(8-11)5-3-9/h2,4-7,11H,1,3,8-10,12-14H2,(H,20,21,23);2-5,12H,6-7H2,1H3
InChIKeyXUUHTBLYLVJLPO-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.23
Rot. Bonds7

About 2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile

2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile (PubChem CID 155597349) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile
PubChem CID155597349
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile
SMILESCNCCc1ccc(C#N)cc1.O=C(CC1=CCCC=C1)Nc1ccc(N2CCC3(COC3)C2)cn1
InChIInChI=1S/C19H23N3O2.C10H12N2/c23-18(10-15-4-2-1-3-5-15)21-17-7-6-16(11-20-17)22-9-8-19(12-22)13-24-14-19;1-12-7-6-9-2-4-10(8-11)5-3-9/h2,4-7,11H,1,3,8-10,12-14H2,(H,20,21,23);2-5,12H,6-7H2,1H3
InChIKeyXUUHTBLYLVJLPO-UHFFFAOYSA-N
XLogP4.23
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;4-[2-(methylamino)ethyl]benzonitrile
CID 155597407
2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
CID 155597334
2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine
CID 155597598
2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
CID 155597639
N-(5-amino-2-pyridinyl)-2-cyclohexa-1,5-dien-1-ylacetamide;2-(4-methylphenyl)ethanamine
CID 155597486
(2S)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methoxy-4-methylpiperidin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426010
2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile
CID 155597294
2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide
CID 155597372
1-(6-cyano-3-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150514
4-[2-(methylamino)ethyl]benzonitrile;hydrochloride
CID 134690729
2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597525
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426035

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile (CID 155597349) is 2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile is CNCCc1ccc(C#N)cc1.O=C(CC1=CCCC=C1)Nc1ccc(N2CCC3(COC3)C2)cn1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile?
The InChIKey is XUUHTBLYLVJLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.C10H12N2/c23-18(10-15-4-2-1-3-5-15)21-17-7-6-16(11-20-17)22-9-8-19(12-22)13-24-14-19;1-12-7-6-9-2-4-10(8-11)5-3-9/h2,4-7,11H,1,3,8-10,12-14H2,(H,20,21,23);2-5,12H,6-7H2,1H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile?
2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile has a molecular weight of 485.63 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-N-[5-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile is sourced from PubChem (CID 155597349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).