ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C23H40N6O4 — CID 10226753

IUPACethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)OCC)N2CCOCC2)C1
InChIInChI=1S/C23H40N6O4/c1-6-9-28-10-8-23(16-24,17-28)27-19(30)18(15-22(3,4)5)25-20(26-21(31)33-7-2)29-11-13-32-14-12-29/h18H,6-15,17H2,1-5H3,(H,27,30)(H,25,26,31)
InChIKeyUUHNRLMJKSNIQP-UHFFFAOYSA-N
MW464.61 g/mol
LogP1.72
Rot. Bonds7

About ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10226753) has the molecular formula C23H40N6O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10226753
Molecular FormulaC23H40N6O4
Molecular Weight464.61 g/mol
Exact Mass464.31
IUPAC Nameethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)OCC)N2CCOCC2)C1
InChIInChI=1S/C23H40N6O4/c1-6-9-28-10-8-23(16-24,17-28)27-19(30)18(15-22(3,4)5)25-20(26-21(31)33-7-2)29-11-13-32-14-12-29/h18H,6-15,17H2,1-5H3,(H,27,30)(H,25,26,31)
InChIKeyUUHNRLMJKSNIQP-UHFFFAOYSA-N
XLogP1.72
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10226753) is ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)OCC)N2CCOCC2)C1.
What is the InChIKey of ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is UUHNRLMJKSNIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O4/c1-6-9-28-10-8-23(16-24,17-28)27-19(30)18(15-22(3,4)5)25-20(26-21(31)33-7-2)29-11-13-32-14-12-29/h18H,6-15,17H2,1-5H3,(H,27,30)(H,25,26,31).
What are the key properties of ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10226753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).