1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione

C23H30N2O5 — CID 110213147

IUPAC1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
SMILESCc1ccc2c(c1)C(=O)CC1(CCC(=O)N(C(C)C(=O)N3CCCC(O)C3)CC1)O2
InChIInChI=1S/C23H30N2O5/c1-15-5-6-20-18(12-15)19(27)13-23(30-20)8-7-21(28)25(11-9-23)16(2)22(29)24-10-3-4-17(26)14-24/h5-6,12,16-17,26H,3-4,7-11,13-14H2,1-2H3
InChIKeyWEEAWYGVBLVQED-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.08
Rot. Bonds2

About 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione

1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione (PubChem CID 110213147) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
PubChem CID110213147
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
SMILESCc1ccc2c(c1)C(=O)CC1(CCC(=O)N(C(C)C(=O)N3CCCC(O)C3)CC1)O2
InChIInChI=1S/C23H30N2O5/c1-15-5-6-20-18(12-15)19(27)13-23(30-20)8-7-21(28)25(11-9-23)16(2)22(29)24-10-3-4-17(26)14-24/h5-6,12,16-17,26H,3-4,7-11,13-14H2,1-2H3
InChIKeyWEEAWYGVBLVQED-UHFFFAOYSA-N
XLogP2.08
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione?
The IUPAC name of 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione (CID 110213147) is 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione.
What is the SMILES notation for 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione?
The canonical SMILES for 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione is Cc1ccc2c(c1)C(=O)CC1(CCC(=O)N(C(C)C(=O)N3CCCC(O)C3)CC1)O2.
What is the InChIKey of 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione?
The InChIKey is WEEAWYGVBLVQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-15-5-6-20-18(12-15)19(27)13-23(30-20)8-7-21(28)25(11-9-23)16(2)22(29)24-10-3-4-17(26)14-24/h5-6,12,16-17,26H,3-4,7-11,13-14H2,1-2H3.
What are the key properties of 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione?
1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione has a molecular weight of 414.50 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 110213147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).