2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile

C29H37N5O2 — CID 155597334

IUPAC2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
SMILESCNCC(C)c1ccc(C#N)cc1.COC1CCN(c2ccc(NC(=O)CC3=CCCC=C3)nc2)C1
InChIInChI=1S/C18H23N3O2.C11H14N2/c1-23-16-9-10-21(13-16)15-7-8-17(19-12-15)20-18(22)11-14-5-3-2-4-6-14;1-9(8-13-2)11-5-3-10(7-12)4-6-11/h3,5-8,12,16H,2,4,9-11,13H2,1H3,(H,19,20,22);3-6,9,13H,8H2,1-2H3
InChIKeyFPZGCNIUYSAYJH-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.79
Rot. Bonds8

About 2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile

2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile (PubChem CID 155597334) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
PubChem CID155597334
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
SMILESCNCC(C)c1ccc(C#N)cc1.COC1CCN(c2ccc(NC(=O)CC3=CCCC=C3)nc2)C1
InChIInChI=1S/C18H23N3O2.C11H14N2/c1-23-16-9-10-21(13-16)15-7-8-17(19-12-15)20-18(22)11-14-5-3-2-4-6-14;1-9(8-13-2)11-5-3-10(7-12)4-6-11/h3,5-8,12,16H,2,4,9-11,13H2,1H3,(H,19,20,22);3-6,9,13H,8H2,1-2H3
InChIKeyFPZGCNIUYSAYJH-UHFFFAOYSA-N
XLogP4.79
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-pyridinyl]acetamide;4-[2-(methylamino)ethyl]benzonitrile
CID 155597349
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
N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
CID 154694158
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-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide
CID 155597348
2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 155597281
2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide
CID 155597597
(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-ethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139425922
3-(4-cyanophenyl)-N-[4-(3-methoxypiperidin-1-yl)phenyl]propanamide
CID 71809777
3-(4-cyanophenyl)-N-[4-[(3S)-3-methoxypiperidin-1-yl]phenyl]propanamide
CID 97427806

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?
The IUPAC name of 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) is 2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile is CNCC(C)c1ccc(C#N)cc1.COC1CCN(c2ccc(NC(=O)CC3=CCCC=C3)nc2)C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?
The InChIKey is FPZGCNIUYSAYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C11H14N2/c1-23-16-9-10-21(13-16)15-7-8-17(19-12-15)20-18(22)11-14-5-3-2-4-6-14;1-9(8-13-2)11-5-3-10(7-12)4-6-11/h3,5-8,12,16H,2,4,9-11,13H2,1H3,(H,19,20,22);3-6,9,13H,8H2,1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?
2-cyclohexa-1,5-dien-1-yl-N-[5-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile has a molecular weight of 487.65 g/mol, XLogP of 4.79, 8 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-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile is sourced from PubChem (CID 155597334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).