1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C30H29N5O2S — CID 11720599

IUPAC1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc2cccnc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C30H29N5O2S/c36-38(37,28-15-13-24-10-6-16-32-29(24)17-28)34-19-25-9-4-5-11-30(25)35(20-26-18-31-22-33-26)27(21-34)14-12-23-7-2-1-3-8-23/h1-11,13,15-18,22,27H,12,14,19-21H2,(H,31,33)
InChIKeyRKJDQKHZMCOGOR-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.17
Rot. Bonds7

About 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 11720599) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID11720599
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc2cccnc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C30H29N5O2S/c36-38(37,28-15-13-24-10-6-16-32-29(24)17-28)34-19-25-9-4-5-11-30(25)35(20-26-18-31-22-33-26)27(21-34)14-12-23-7-2-1-3-8-23/h1-11,13,15-18,22,27H,12,14,19-21H2,(H,31,33)
InChIKeyRKJDQKHZMCOGOR-UHFFFAOYSA-N
XLogP5.17
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.17
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)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 11720599) is 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc2cccnc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is RKJDQKHZMCOGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c36-38(37,28-15-13-24-10-6-16-32-29(24)17-28)34-19-25-9-4-5-11-30(25)35(20-26-18-31-22-33-26)27(21-34)14-12-23-7-2-1-3-8-23/h1-11,13,15-18,22,27H,12,14,19-21H2,(H,31,33).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 523.66 g/mol, XLogP of 5.17, 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)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 11720599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).