2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide

C25H32N4O — CID 69420315

IUPAC2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
SMILESN#CC1(NC(=O)C(N)CC2CCCCC2)CCN(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C25H32N4O/c26-17-25(28-24(30)23(27)15-19-6-2-1-3-7-19)12-13-29(18-25)16-20-10-11-21-8-4-5-9-22(21)14-20/h4-5,8-11,14,19,23H,1-3,6-7,12-13,15-16,18,27H2,(H,28,30)
InChIKeyWQKVPUQRBKLMGR-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.72
Rot. Bonds6

About 2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide

2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide (PubChem CID 69420315) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
PubChem CID69420315
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
SMILESN#CC1(NC(=O)C(N)CC2CCCCC2)CCN(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C25H32N4O/c26-17-25(28-24(30)23(27)15-19-6-2-1-3-7-19)12-13-29(18-25)16-20-10-11-21-8-4-5-9-22(21)14-20/h4-5,8-11,14,19,23H,1-3,6-7,12-13,15-16,18,27H2,(H,28,30)
InChIKeyWQKVPUQRBKLMGR-UHFFFAOYSA-N
XLogP3.72
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide?
The IUPAC name of 2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide (CID 69420315) is 2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide.
What is the SMILES notation for 2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide?
The canonical SMILES for 2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide is N#CC1(NC(=O)C(N)CC2CCCCC2)CCN(Cc2ccc3ccccc3c2)C1.
What is the InChIKey of 2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide?
The InChIKey is WQKVPUQRBKLMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c26-17-25(28-24(30)23(27)15-19-6-2-1-3-7-19)12-13-29(18-25)16-20-10-11-21-8-4-5-9-22(21)14-20/h4-5,8-11,14,19,23H,1-3,6-7,12-13,15-16,18,27H2,(H,28,30).
What are the key properties of 2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide?
2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide has a molecular weight of 404.56 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide is sourced from PubChem (CID 69420315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).