N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine

C61H64Cl2N4O4S — CID 157148462

IUPACN-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(CN(Cc4ccccc4)S(=O)(=O)c4ccccc4)c3CC[C@@H]21.COc1cc2c(cc1Cl)CCN(C)[C@H]1CCc3c(CNCc4ccccc4)cccc3[C@H]21
InChIInChI=1S/C33H33ClN2O3S.C28H31ClN2O/c1-35-18-17-24-19-30(34)32(37)20-29(24)33-28-14-8-11-25(27(28)15-16-31(33)35)22-36(21-23-9-4-2-5-10-23)40(38,39)26-12-6-3-7-13-26;1-31-14-13-20-15-25(29)27(32-2)16-24(20)28-23-10-6-9-21(22(23)11-12-26(28)31)18-30-17-19-7-4-3-5-8-19/h2-14,19-20,31,33,37H,15-18,21-22H2,1H3;3-10,15-16,26,28,30H,11-14,17-18H2,1-2H3/t31-,33+;26-,28+/m00/s1
InChIKeyAKZCTOHIDNWRDK-XPQJAVDUSA-N
MW1020.18 g/mol
LogP11.94
Rot. Bonds11

About N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine

N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine (PubChem CID 157148462) has the molecular formula C61H64Cl2N4O4S and a molecular weight of 1020.18 g/mol. Its IUPAC name is N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine
PubChem CID157148462
Molecular FormulaC61H64Cl2N4O4S
Molecular Weight1020.18 g/mol
Exact Mass1018.40
IUPAC NameN-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(CN(Cc4ccccc4)S(=O)(=O)c4ccccc4)c3CC[C@@H]21.COc1cc2c(cc1Cl)CCN(C)[C@H]1CCc3c(CNCc4ccccc4)cccc3[C@H]21
InChIInChI=1S/C33H33ClN2O3S.C28H31ClN2O/c1-35-18-17-24-19-30(34)32(37)20-29(24)33-28-14-8-11-25(27(28)15-16-31(33)35)22-36(21-23-9-4-2-5-10-23)40(38,39)26-12-6-3-7-13-26;1-31-14-13-20-15-25(29)27(32-2)16-24(20)28-23-10-6-9-21(22(23)11-12-26(28)31)18-30-17-19-7-4-3-5-8-19/h2-14,19-20,31,33,37H,15-18,21-22H2,1H3;3-10,15-16,26,28,30H,11-14,17-18H2,1-2H3/t31-,33+;26-,28+/m00/s1
InChIKeyAKZCTOHIDNWRDK-XPQJAVDUSA-N
XLogP11.94
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.18
LogP ≤ 511.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine with MolForge

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Related Compounds

(6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 11474195
4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 11477715
(6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 143031206
11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 11155428
(6aS,13bS)-11-chloro-12-hydroxy-N,N,7-trimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 11211315
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide
CID 11340741
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 71026249
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile
CID 71026295
(6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46232134
(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;hydrochloride
CID 135797830
1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea
CID 11466490
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646

Frequently Asked Questions

What is the IUPAC name of N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine (CID 157148462) is N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(CN(Cc4ccccc4)S(=O)(=O)c4ccccc4)c3CC[C@@H]21.COc1cc2c(cc1Cl)CCN(C)[C@H]1CCc3c(CNCc4ccccc4)cccc3[C@H]21.
What is the InChIKey of N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine?
The InChIKey is AKZCTOHIDNWRDK-XPQJAVDUSA-N. The full InChI is InChI=1S/C33H33ClN2O3S.C28H31ClN2O/c1-35-18-17-24-19-30(34)32(37)20-29(24)33-28-14-8-11-25(27(28)15-16-31(33)35)22-36(21-23-9-4-2-5-10-23)40(38,39)26-12-6-3-7-13-26;1-31-14-13-20-15-25(29)27(32-2)16-24(20)28-23-10-6-9-21(22(23)11-12-26(28)31)18-30-17-19-7-4-3-5-8-19/h2-14,19-20,31,33,37H,15-18,21-22H2,1H3;3-10,15-16,26,28,30H,11-14,17-18H2,1-2H3/t31-,33+;26-,28+/m00/s1.
What are the key properties of N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine?
N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine has a molecular weight of 1020.18 g/mol, XLogP of 11.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-N-benzylbenzenesulfonamide;N-[[(6aS,13bS)-11-chloro-12-methoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 157148462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).