[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate

C25H30N4O4 — CID 90918043

IUPAC[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESN#CCCN(C(=O)C(Cc1cccc2ccccc12)OC(=O)N1CCOCC1)C1CCNC1
InChIInChI=1S/C25H30N4O4/c26-10-4-12-29(21-9-11-27-18-21)24(30)23(33-25(31)28-13-15-32-16-14-28)17-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-8,21,23,27H,4,9,11-18H2
InChIKeyAILLQBPIRJFDHQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.32
Rot. Bonds7

About [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate

[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate (PubChem CID 90918043) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate
PubChem CID90918043
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESN#CCCN(C(=O)C(Cc1cccc2ccccc12)OC(=O)N1CCOCC1)C1CCNC1
InChIInChI=1S/C25H30N4O4/c26-10-4-12-29(21-9-11-27-18-21)24(30)23(33-25(31)28-13-15-32-16-14-28)17-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-8,21,23,27H,4,9,11-18H2
InChIKeyAILLQBPIRJFDHQ-UHFFFAOYSA-N
XLogP2.32
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate (CID 90918043) is [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate is N#CCCN(C(=O)C(Cc1cccc2ccccc12)OC(=O)N1CCOCC1)C1CCNC1.
What is the InChIKey of [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate?
The InChIKey is AILLQBPIRJFDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c26-10-4-12-29(21-9-11-27-18-21)24(30)23(33-25(31)28-13-15-32-16-14-28)17-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-8,21,23,27H,4,9,11-18H2.
What are the key properties of [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate?
[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 90918043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).