4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid

C16H17N3O5 — CID 74240064

IUPAC4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCOc1ccc2c(c1)OCC(CNC(=O)c1nc[nH]c1C(=O)O)C2
InChIInChI=1S/C16H17N3O5/c1-23-11-3-2-10-4-9(7-24-12(10)5-11)6-17-15(20)13-14(16(21)22)19-8-18-13/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyQQQKTSAHVXBYQM-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.10
Rot. Bonds5

About 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid

4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 74240064) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID74240064
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCOc1ccc2c(c1)OCC(CNC(=O)c1nc[nH]c1C(=O)O)C2
InChIInChI=1S/C16H17N3O5/c1-23-11-3-2-10-4-9(7-24-12(10)5-11)6-17-15(20)13-14(16(21)22)19-8-18-13/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyQQQKTSAHVXBYQM-UHFFFAOYSA-N
XLogP1.10
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]pyridine-4-carboxamide
CID 97142134
N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97122083
N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 97275918
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 97275919
2-(1H-imidazol-2-yl)-N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide
CID 97281996
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 97141702
N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 97141701
2-amino-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylpropanamide
CID 72923552
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]thiophene-3-carboxamide
CID 72888189
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 97123602
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 72855713
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 97123888

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid (CID 74240064) is 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid is COc1ccc2c(c1)OCC(CNC(=O)c1nc[nH]c1C(=O)O)C2.
What is the InChIKey of 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is QQQKTSAHVXBYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-11-3-2-10-4-9(7-24-12(10)5-11)6-17-15(20)13-14(16(21)22)19-8-18-13/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid?
4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 74240064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).