(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide

C22H31N3O4 — CID 92551471

IUPAC(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
SMILESC[C@H](C(=O)NCCCN(C)C)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C22H31N3O4/c1-16(21(28)23-12-6-13-24(2)3)25-14-11-22(10-9-20(25)27)15-18(26)17-7-4-5-8-19(17)29-22/h4-5,7-8,16H,6,9-15H2,1-3H3,(H,23,28)/t16-,22-/m1/s1
InChIKeyLMEGPWUXKKMBJU-OPAMFIHVSA-N
MW401.51 g/mol
LogP1.86
Rot. Bonds6

About (2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide

(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide (PubChem CID 92551471) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
PubChem CID92551471
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
SMILESC[C@H](C(=O)NCCCN(C)C)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C22H31N3O4/c1-16(21(28)23-12-6-13-24(2)3)25-14-11-22(10-9-20(25)27)15-18(26)17-7-4-5-8-19(17)29-22/h4-5,7-8,16H,6,9-15H2,1-3H3,(H,23,28)/t16-,22-/m1/s1
InChIKeyLMEGPWUXKKMBJU-OPAMFIHVSA-N
XLogP1.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 95794521
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
CID 95794519
(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide
CID 92562568
(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 95794502
1-[2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)propanoyl]piperidine-4-carboxamide
CID 110212788
N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide
CID 95794478
2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylacetamide
CID 95794446
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 110213157
(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794972
(2R)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794974
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585824

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
The IUPAC name of (2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide (CID 92551471) is (2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide.
What is the SMILES notation for (2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
The canonical SMILES for (2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide is C[C@H](C(=O)NCCCN(C)C)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2.
What is the InChIKey of (2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
The InChIKey is LMEGPWUXKKMBJU-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-16(21(28)23-12-6-13-24(2)3)25-14-11-22(10-9-20(25)27)15-18(26)17-7-4-5-8-19(17)29-22/h4-5,7-8,16H,6,9-15H2,1-3H3,(H,23,28)/t16-,22-/m1/s1.
What are the key properties of (2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide has a molecular weight of 401.51 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide is sourced from PubChem (CID 92551471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).