4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

C23H31N3O4 — CID 167151197

IUPAC4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
SMILESCC[C@H](C)n1c(C2CCC(C(=O)O)CC2)nc2c3c(ccc21)CCN(C(=O)OC)C3
InChIInChI=1S/C23H31N3O4/c1-4-14(2)26-19-10-9-15-11-12-25(23(29)30-3)13-18(15)20(19)24-21(26)16-5-7-17(8-6-16)22(27)28/h9-10,14,16-17H,4-8,11-13H2,1-3H3,(H,27,28)/t14-,16?,17?/m0/s1
InChIKeyUEWCIKBGAXFHLM-OOHWJJMZSA-N
MW413.52 g/mol
LogP4.49
Rot. Bonds4

About 4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 167151197) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
PubChem CID167151197
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
SMILESCC[C@H](C)n1c(C2CCC(C(=O)O)CC2)nc2c3c(ccc21)CCN(C(=O)OC)C3
InChIInChI=1S/C23H31N3O4/c1-4-14(2)26-19-10-9-15-11-12-25(23(29)30-3)13-18(15)20(19)24-21(26)16-5-7-17(8-6-16)22(27)28/h9-10,14,16-17H,4-8,11-13H2,1-3H3,(H,27,28)/t14-,16?,17?/m0/s1
InChIKeyUEWCIKBGAXFHLM-OOHWJJMZSA-N
XLogP4.49
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (CID 167151197) is 4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is CC[C@H](C)n1c(C2CCC(C(=O)O)CC2)nc2c3c(ccc21)CCN(C(=O)OC)C3.
What is the InChIKey of 4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is UEWCIKBGAXFHLM-OOHWJJMZSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-4-14(2)26-19-10-9-15-11-12-25(23(29)30-3)13-18(15)20(19)24-21(26)16-5-7-17(8-6-16)22(27)28/h9-10,14,16-17H,4-8,11-13H2,1-3H3,(H,27,28)/t14-,16?,17?/m0/s1.
What are the key properties of 4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-butan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167151197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).