(2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one

C19H29N3O2 — CID 118427527

IUPAC(2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one
SMILESCOc1ccc(CN2CC3CC2CN3C(=O)[C@@H](N)CC(C)C)cc1
InChIInChI=1S/C19H29N3O2/c1-13(2)8-18(20)19(23)22-12-15-9-16(22)11-21(15)10-14-4-6-17(24-3)7-5-14/h4-7,13,15-16,18H,8-12,20H2,1-3H3/t15?,16?,18-/m0/s1
InChIKeyZHQPLVBISVORMR-HTWSVDAQSA-N
MW331.46 g/mol
LogP1.85
Rot. Bonds6

About (2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one

(2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one (PubChem CID 118427527) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one
PubChem CID118427527
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one
SMILESCOc1ccc(CN2CC3CC2CN3C(=O)[C@@H](N)CC(C)C)cc1
InChIInChI=1S/C19H29N3O2/c1-13(2)8-18(20)19(23)22-12-15-9-16(22)11-21(15)10-14-4-6-17(24-3)7-5-14/h4-7,13,15-16,18H,8-12,20H2,1-3H3/t15?,16?,18-/m0/s1
InChIKeyZHQPLVBISVORMR-HTWSVDAQSA-N
XLogP1.85
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one (CID 118427527) is (2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one is COc1ccc(CN2CC3CC2CN3C(=O)[C@@H](N)CC(C)C)cc1.
What is the InChIKey of (2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one?
The InChIKey is ZHQPLVBISVORMR-HTWSVDAQSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13(2)8-18(20)19(23)22-12-15-9-16(22)11-21(15)10-14-4-6-17(24-3)7-5-14/h4-7,13,15-16,18H,8-12,20H2,1-3H3/t15?,16?,18-/m0/s1.
What are the key properties of (2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one?
(2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one has a molecular weight of 331.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one is sourced from PubChem (CID 118427527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).