(3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine

C27H26N2O3S — CID 71557114

IUPAC(3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCO[C@@H]1Cc2ccccc2CN(S(=O)(=O)c2cccc3cccnc23)[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H26N2O3S/c1-32-25-18-22-11-5-6-12-23(22)19-29(24(25)17-20-9-3-2-4-10-20)33(30,31)26-15-7-13-21-14-8-16-28-27(21)26/h2-16,24-25H,17-19H2,1H3/t24-,25-/m1/s1
InChIKeyJAKRDRISHYDKOJ-JWQCQUIFSA-N
MW458.58 g/mol
LogP4.61
Rot. Bonds5

About (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine

(3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 71557114) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name(3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID71557114
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name(3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCO[C@@H]1Cc2ccccc2CN(S(=O)(=O)c2cccc3cccnc23)[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H26N2O3S/c1-32-25-18-22-11-5-6-12-23(22)19-29(24(25)17-20-9-3-2-4-10-20)33(30,31)26-15-7-13-21-14-8-16-28-27(21)26/h2-16,24-25H,17-19H2,1H3/t24-,25-/m1/s1
InChIKeyJAKRDRISHYDKOJ-JWQCQUIFSA-N
XLogP4.61
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine with MolForge

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Launch Full Analysis

Related Compounds

3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol
CID 78110887
(4R)-4-benzyl-2-methyl-5-quinolin-8-ylsulfonyl-4,6-dihydro-1H-2,5-benzodiazocin-3-one
CID 71269001
methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate
CID 71277448
8-(2-benzyl-4-cyclopropylpiperazin-1-yl)sulfonylquinoline
CID 90567332
5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 71269391
(4R)-4-(morpholin-4-ylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 71277445
4-benzyl-3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 3826075
(2S,3S)-2-benzyl-1-cyclopropylsulfonyl-3-methoxypyrrolidine
CID 97391960
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
N-benzyl-N-ethylquinoline-8-sulfonamide
CID 5053863
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid
CID 68886387
3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide
CID 134085056

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine (CID 71557114) is (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine is CO[C@@H]1Cc2ccccc2CN(S(=O)(=O)c2cccc3cccnc23)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is JAKRDRISHYDKOJ-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-32-25-18-22-11-5-6-12-23(22)19-29(24(25)17-20-9-3-2-4-10-20)33(30,31)26-15-7-13-21-14-8-16-28-27(21)26/h2-16,24-25H,17-19H2,1H3/t24-,25-/m1/s1.
What are the key properties of (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
(3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 458.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzyl-4-methoxy-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 71557114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).