N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide

C26H35N5O2 — CID 135724428

IUPACN-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide
SMILESCCCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C2\NC(=O)c3ccccc32)CC1
InChIInChI=1S/C26H35N5O2/c1-2-14-31-15-12-26(18-27,13-16-31)30-25(33)22(17-19-8-4-3-5-9-19)28-23-20-10-6-7-11-21(20)24(32)29-23/h6-7,10-11,19,22H,2-5,8-9,12-17H2,1H3,(H,30,33)(H,28,29,32)
InChIKeyJMXPDBXHNWYUAX-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.40
Rot. Bonds7

About N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide

N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide (PubChem CID 135724428) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide
PubChem CID135724428
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC NameN-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide
SMILESCCCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C2\NC(=O)c3ccccc32)CC1
InChIInChI=1S/C26H35N5O2/c1-2-14-31-15-12-26(18-27,13-16-31)30-25(33)22(17-19-8-4-3-5-9-19)28-23-20-10-6-7-11-21(20)24(32)29-23/h6-7,10-11,19,22H,2-5,8-9,12-17H2,1H3,(H,30,33)(H,28,29,32)
InChIKeyJMXPDBXHNWYUAX-UHFFFAOYSA-N
XLogP3.40
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide with MolForge

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Related Compounds

N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide
CID 135507254
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide
CID 135542993
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide;molecular hydrogen
CID 158031134
[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid
CID 22674362
ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 22091416
N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide
CID 91614637
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide
CID 59040992
2-amino-N-[3-cyano-1-(2-methyl-2-phenylpropyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69415760
benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen
CID 158138476
ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate
CID 10277999
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate
CID 10280601
2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69420315

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide?
The IUPAC name of N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide (CID 135724428) is N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide.
What is the SMILES notation for N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide?
The canonical SMILES for N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide is CCCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C2\NC(=O)c3ccccc32)CC1.
What is the InChIKey of N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide?
The InChIKey is JMXPDBXHNWYUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-2-14-31-15-12-26(18-27,13-16-31)30-25(33)22(17-19-8-4-3-5-9-19)28-23-20-10-6-7-11-21(20)24(32)29-23/h6-7,10-11,19,22H,2-5,8-9,12-17H2,1H3,(H,30,33)(H,28,29,32).
What are the key properties of N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide?
N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide has a molecular weight of 449.60 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide is sourced from PubChem (CID 135724428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).