N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide

C27H47N7O3 — CID 22063224

IUPACN-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
SMILESCCNC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C(CC)CC)C1)N1CCOCC1
InChIInChI=1S/C27H47N7O3/c1-4-22(5-2)34-13-12-27(19-28,20-34)32-24(35)23(18-21-10-8-7-9-11-21)30-25(31-26(36)29-6-3)33-14-16-37-17-15-33/h21-23H,4-18,20H2,1-3H3,(H,32,35)(H2,29,30,31,36)
InChIKeyOLDXDWJNPGRNAZ-UHFFFAOYSA-N
MW517.72 g/mol
LogP2.61
Rot. Bonds9

About N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide

N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide (PubChem CID 22063224) has the molecular formula C27H47N7O3 and a molecular weight of 517.72 g/mol. Its IUPAC name is N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
PubChem CID22063224
Molecular FormulaC27H47N7O3
Molecular Weight517.72 g/mol
Exact Mass517.37
IUPAC NameN-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
SMILESCCNC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C(CC)CC)C1)N1CCOCC1
InChIInChI=1S/C27H47N7O3/c1-4-22(5-2)34-13-12-27(19-28,20-34)32-24(35)23(18-21-10-8-7-9-11-21)30-25(31-26(36)29-6-3)33-14-16-37-17-15-33/h21-23H,4-18,20H2,1-3H3,(H,32,35)(H2,29,30,31,36)
InChIKeyOLDXDWJNPGRNAZ-UHFFFAOYSA-N
XLogP2.61
TPSA122.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 52.61
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 N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The IUPAC name of N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide (CID 22063224) is N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide.
What is the SMILES notation for N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The canonical SMILES for N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide is CCNC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C(CC)CC)C1)N1CCOCC1.
What is the InChIKey of N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The InChIKey is OLDXDWJNPGRNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N7O3/c1-4-22(5-2)34-13-12-27(19-28,20-34)32-24(35)23(18-21-10-8-7-9-11-21)30-25(31-26(36)29-6-3)33-14-16-37-17-15-33/h21-23H,4-18,20H2,1-3H3,(H,32,35)(H2,29,30,31,36).
What are the key properties of N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide has a molecular weight of 517.72 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-pentan-3-ylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide is sourced from PubChem (CID 22063224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).