N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide

C26H30N4O3 — CID 134430374

IUPACN-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide
SMILESC=CCc1ccc(OC)c(OC2CC(C(=O)NC3CCN(c4cc(C#N)ccn4)CC3)C2)c1
InChIInChI=1S/C26H30N4O3/c1-3-4-18-5-6-23(32-2)24(13-18)33-22-15-20(16-22)26(31)29-21-8-11-30(12-9-21)25-14-19(17-27)7-10-28-25/h3,5-7,10,13-14,20-22H,1,4,8-9,11-12,15-16H2,2H3,(H,29,31)
InChIKeySRHWCIFTTABLOI-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.63
Rot. Bonds8

About N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide

N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide (PubChem CID 134430374) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide
PubChem CID134430374
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide
SMILESC=CCc1ccc(OC)c(OC2CC(C(=O)NC3CCN(c4cc(C#N)ccn4)CC3)C2)c1
InChIInChI=1S/C26H30N4O3/c1-3-4-18-5-6-23(32-2)24(13-18)33-22-15-20(16-22)26(31)29-21-8-11-30(12-9-21)25-14-19(17-27)7-10-28-25/h3,5-7,10,13-14,20-22H,1,4,8-9,11-12,15-16H2,2H3,(H,29,31)
InChIKeySRHWCIFTTABLOI-UHFFFAOYSA-N
XLogP3.63
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 8900952
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CID 2544835
CID 2544835
CID 3232446
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CID 24983057
CID 24983057
CID 2965126
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CID 53384142
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CID 162370342
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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide?
The IUPAC name of N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide (CID 134430374) is N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide?
The canonical SMILES for N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide is C=CCc1ccc(OC)c(OC2CC(C(=O)NC3CCN(c4cc(C#N)ccn4)CC3)C2)c1.
What is the InChIKey of N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide?
The InChIKey is SRHWCIFTTABLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-4-18-5-6-23(32-2)24(13-18)33-22-15-20(16-22)26(31)29-21-8-11-30(12-9-21)25-14-19(17-27)7-10-28-25/h3,5-7,10,13-14,20-22H,1,4,8-9,11-12,15-16H2,2H3,(H,29,31).
What are the key properties of N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide?
N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-methoxy-5-prop-2-enylphenoxy)cyclobutane-1-carboxamide is sourced from PubChem (CID 134430374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).