1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

C24H28N6O2 — CID 45268147

IUPAC1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESN#CN/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C24H28N6O2/c25-17-26-24(27-20-11-10-18-7-1-2-8-19(18)15-20)28-21-9-3-4-14-30(23(21)32)16-22(31)29-12-5-6-13-29/h1-2,7-8,10-11,15,21H,3-6,9,12-14,16H2,(H2,26,27,28)/t21-/m0/s1
InChIKeyPTTOJPLBWDWABA-NRFANRHFSA-N
MW432.53 g/mol
LogP2.68
Rot. Bonds4

About 1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 45268147) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID45268147
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESN#CN/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C24H28N6O2/c25-17-26-24(27-20-11-10-18-7-1-2-8-19(18)15-20)28-21-9-3-4-14-30(23(21)32)16-22(31)29-12-5-6-13-29/h1-2,7-8,10-11,15,21H,3-6,9,12-14,16H2,(H2,26,27,28)/t21-/m0/s1
InChIKeyPTTOJPLBWDWABA-NRFANRHFSA-N
XLogP2.68
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 45268147) is 1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is N#CN/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is PTTOJPLBWDWABA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N6O2/c25-17-26-24(27-20-11-10-18-7-1-2-8-19(18)15-20)28-21-9-3-4-14-30(23(21)32)16-22(31)29-12-5-6-13-29/h1-2,7-8,10-11,15,21H,3-6,9,12-14,16H2,(H2,26,27,28)/t21-/m0/s1.
What are the key properties of 1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 432.53 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-naphthalen-2-yl-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 45268147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).