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

C28H47N7O3 — CID 22063285

IUPACN-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
SMILESCCNC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C2CCCCC2)C1)N1CCOCC1
InChIInChI=1S/C28H47N7O3/c1-2-30-27(37)32-26(34-15-17-38-18-16-34)31-24(19-22-9-5-3-6-10-22)25(36)33-28(20-29)13-14-35(21-28)23-11-7-4-8-12-23/h22-24H,2-19,21H2,1H3,(H,33,36)(H2,30,31,32,37)
InChIKeyOBKFIEWBEDFIIK-UHFFFAOYSA-N
MW529.73 g/mol
LogP2.75
Rot. Bonds7

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

N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide (PubChem CID 22063285) has the molecular formula C28H47N7O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
PubChem CID22063285
Molecular FormulaC28H47N7O3
Molecular Weight529.73 g/mol
Exact Mass529.37
IUPAC NameN-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
SMILESCCNC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C2CCCCC2)C1)N1CCOCC1
InChIInChI=1S/C28H47N7O3/c1-2-30-27(37)32-26(34-15-17-38-18-16-34)31-24(19-22-9-5-3-6-10-22)25(36)33-28(20-29)13-14-35(21-28)23-11-7-4-8-12-23/h22-24H,2-19,21H2,1H3,(H,33,36)(H2,30,31,32,37)
InChIKeyOBKFIEWBEDFIIK-UHFFFAOYSA-N
XLogP2.75
TPSA122.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 52.75
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-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The IUPAC name of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide (CID 22063285) is N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The canonical SMILES for N-(3-cyano-1-cyclohexylpyrrolidin-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(C2CCCCC2)C1)N1CCOCC1.
What is the InChIKey of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The InChIKey is OBKFIEWBEDFIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O3/c1-2-30-27(37)32-26(34-15-17-38-18-16-34)31-24(19-22-9-5-3-6-10-22)25(36)33-28(20-29)13-14-35(21-28)23-11-7-4-8-12-23/h22-24H,2-19,21H2,1H3,(H,33,36)(H2,30,31,32,37).
What are the key properties of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide has a molecular weight of 529.73 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide is sourced from PubChem (CID 22063285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).