(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide

C22H25N3O4 — CID 40512592

IUPAC(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide
SMILESCc1cc(O[C@H](C)C(=O)NCCCn2ccnc2)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C22H25N3O4/c1-14-11-18(20-16-5-3-6-17(16)22(27)29-19(20)12-14)28-15(2)21(26)24-7-4-9-25-10-8-23-13-25/h8,10-13,15H,3-7,9H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyPCKJLJLHKPBDRG-OAHLLOKOSA-N
MW395.46 g/mol
LogP2.76
Rot. Bonds7

About (2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide

(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide (PubChem CID 40512592) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide
PubChem CID40512592
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide
SMILESCc1cc(O[C@H](C)C(=O)NCCCn2ccnc2)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C22H25N3O4/c1-14-11-18(20-16-5-3-6-17(16)22(27)29-19(20)12-14)28-15(2)21(26)24-7-4-9-25-10-8-23-13-25/h8,10-13,15H,3-7,9H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyPCKJLJLHKPBDRG-OAHLLOKOSA-N
XLogP2.76
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid
CID 3748403
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
methyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 2867068
methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 854485
2-(4,7-dimethyl-2-oxochromen-5-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide
CID 4905395
(2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide
CID 40512539
(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid
CID 42235190
N-(3-imidazol-1-ylpropyl)-2-(3-methylphenoxy)propanamide
CID 21367526
(2S)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 7583178
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 4903416
2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid
CID 3329202
N-(3-imidazol-1-ylpropyl)-2-(2-methoxyphenoxy)propanamide
CID 17200482

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide?
The IUPAC name of (2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide (CID 40512592) is (2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide.
What is the SMILES notation for (2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide?
The canonical SMILES for (2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide is Cc1cc(O[C@H](C)C(=O)NCCCn2ccnc2)c2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of (2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide?
The InChIKey is PCKJLJLHKPBDRG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14-11-18(20-16-5-3-6-17(16)22(27)29-19(20)12-14)28-15(2)21(26)24-7-4-9-25-10-8-23-13-25/h8,10-13,15H,3-7,9H2,1-2H3,(H,24,26)/t15-/m1/s1.
What are the key properties of (2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide?
(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide has a molecular weight of 395.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide is sourced from PubChem (CID 40512592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).