2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide

C26H43N7O3 — CID 22063124

IUPAC2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide
SMILESN#CC1(NC(=O)C(CC2CCCCC2)/N=C(\NC(N)=O)N2CCOCC2)CCN(C2CCCCC2)C1
InChIInChI=1S/C26H43N7O3/c27-18-26(11-12-33(19-26)21-9-5-2-6-10-21)31-23(34)22(17-20-7-3-1-4-8-20)29-25(30-24(28)35)32-13-15-36-16-14-32/h20-22H,1-17,19H2,(H,31,34)(H3,28,29,30,35)
InChIKeyZWXIWOMHZNJSPM-UHFFFAOYSA-N
MW501.68 g/mol
LogP2.10
Rot. Bonds6

About 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide

2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide (PubChem CID 22063124) has the molecular formula C26H43N7O3 and a molecular weight of 501.68 g/mol. Its IUPAC name is 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide
PubChem CID22063124
Molecular FormulaC26H43N7O3
Molecular Weight501.68 g/mol
Exact Mass501.34
IUPAC Name2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide
SMILESN#CC1(NC(=O)C(CC2CCCCC2)/N=C(\NC(N)=O)N2CCOCC2)CCN(C2CCCCC2)C1
InChIInChI=1S/C26H43N7O3/c27-18-26(11-12-33(19-26)21-9-5-2-6-10-21)31-23(34)22(17-20-7-3-1-4-8-20)29-25(30-24(28)35)32-13-15-36-16-14-32/h20-22H,1-17,19H2,(H,31,34)(H3,28,29,30,35)
InChIKeyZWXIWOMHZNJSPM-UHFFFAOYSA-N
XLogP2.10
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide?
The IUPAC name of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide (CID 22063124) is 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide.
What is the SMILES notation for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide?
The canonical SMILES for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide is N#CC1(NC(=O)C(CC2CCCCC2)/N=C(\NC(N)=O)N2CCOCC2)CCN(C2CCCCC2)C1.
What is the InChIKey of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide?
The InChIKey is ZWXIWOMHZNJSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N7O3/c27-18-26(11-12-33(19-26)21-9-5-2-6-10-21)31-23(34)22(17-20-7-3-1-4-8-20)29-25(30-24(28)35)32-13-15-36-16-14-32/h20-22H,1-17,19H2,(H,31,34)(H3,28,29,30,35).
What are the key properties of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide?
2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide has a molecular weight of 501.68 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide is sourced from PubChem (CID 22063124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).