1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine

C30H31N5O2S — CID 70951677

IUPAC1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc2cnccc2c1)N1CC2=C(C=CCC2)N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C30H31N5O2S/c36-38(37,29-13-11-25-17-31-15-14-24(25)16-29)34-19-26-8-4-5-9-30(26)35(20-27-18-32-22-33-27)28(21-34)12-10-23-6-2-1-3-7-23/h1-3,5-7,9,11,13-18,22,28H,4,8,10,12,19-21H2,(H,32,33)
InChIKeyOAINPZLWZWVKRI-UHFFFAOYSA-N
MW525.68 g/mol
LogP5.07
Rot. Bonds7

About 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine

1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine (PubChem CID 70951677) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine
PubChem CID70951677
Molecular FormulaC30H31N5O2S
Molecular Weight525.68 g/mol
Exact Mass525.22
IUPAC Name1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc2cnccc2c1)N1CC2=C(C=CCC2)N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C30H31N5O2S/c36-38(37,29-13-11-25-17-31-15-14-24(25)16-29)34-19-26-8-4-5-9-30(26)35(20-27-18-32-22-33-27)28(21-34)12-10-23-6-2-1-3-7-23/h1-3,5-7,9,11,13-18,22,28H,4,8,10,12,19-21H2,(H,32,33)
InChIKeyOAINPZLWZWVKRI-UHFFFAOYSA-N
XLogP5.07
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine (CID 70951677) is 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc2cnccc2c1)N1CC2=C(C=CCC2)N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine?
The InChIKey is OAINPZLWZWVKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2S/c36-38(37,29-13-11-25-17-31-15-14-24(25)16-29)34-19-26-8-4-5-9-30(26)35(20-27-18-32-22-33-27)28(21-34)12-10-23-6-2-1-3-7-23/h1-3,5-7,9,11,13-18,22,28H,4,8,10,12,19-21H2,(H,32,33).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine?
1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine has a molecular weight of 525.68 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 70951677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).