2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone

C20H30N4O — CID 134789779

IUPAC2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
SMILESNCC(=O)N1Cc2ccccc2CC2(CCN(CC3CCNC3)C2)C1
InChIInChI=1S/C20H30N4O/c21-10-19(25)24-13-18-4-2-1-3-17(18)9-20(15-24)6-8-23(14-20)12-16-5-7-22-11-16/h1-4,16,22H,5-15,21H2
InChIKeyKPMLCUWTTWOKPH-UHFFFAOYSA-N
MW342.49 g/mol
LogP0.83
Rot. Bonds3

About 2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone

2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone (PubChem CID 134789779) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
PubChem CID134789779
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
SMILESNCC(=O)N1Cc2ccccc2CC2(CCN(CC3CCNC3)C2)C1
InChIInChI=1S/C20H30N4O/c21-10-19(25)24-13-18-4-2-1-3-17(18)9-20(15-24)6-8-23(14-20)12-16-5-7-22-11-16/h1-4,16,22H,5-15,21H2
InChIKeyKPMLCUWTTWOKPH-UHFFFAOYSA-N
XLogP0.83
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
The IUPAC name of 2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone (CID 134789779) is 2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone.
What is the SMILES notation for 2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
The canonical SMILES for 2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone is NCC(=O)N1Cc2ccccc2CC2(CCN(CC3CCNC3)C2)C1.
What is the InChIKey of 2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
The InChIKey is KPMLCUWTTWOKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c21-10-19(25)24-13-18-4-2-1-3-17(18)9-20(15-24)6-8-23(14-20)12-16-5-7-22-11-16/h1-4,16,22H,5-15,21H2.
What are the key properties of 2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone has a molecular weight of 342.49 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone is sourced from PubChem (CID 134789779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).