1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea

C40H56N5O4S+ — CID 59890346

IUPAC1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)Nc3cccc(CC4CN5CC[NH+]4CC5)c3)c2)[C@H]1O
InChIInChI=1S/C40H55N5O4S/c1-5-7-17-40(18-8-6-2)28-50(48,49)36-16-15-33(43(3)4)26-35(36)37(38(40)46)30-12-10-14-32(25-30)42-39(47)41-31-13-9-11-29(23-31)24-34-27-44-19-21-45(34)22-20-44/h9-16,23,25-26,34,37-38,46H,5-8,17-22,24,27-28H2,1-4H3,(H2,41,42,47)/p+1/t34?,37-,38-/m1/s1
InChIKeyRTFFFGXOGRAPKN-RPTXOUBPSA-O
MW702.99 g/mol
LogP5.17
Rot. Bonds12

About 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea

1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea (PubChem CID 59890346) has the molecular formula C40H56N5O4S+ and a molecular weight of 702.99 g/mol. Its IUPAC name is 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea
PubChem CID59890346
Molecular FormulaC40H56N5O4S+
Molecular Weight702.99 g/mol
Exact Mass702.40
IUPAC Name1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)Nc3cccc(CC4CN5CC[NH+]4CC5)c3)c2)[C@H]1O
InChIInChI=1S/C40H55N5O4S/c1-5-7-17-40(18-8-6-2)28-50(48,49)36-16-15-33(43(3)4)26-35(36)37(38(40)46)30-12-10-14-32(25-30)42-39(47)41-31-13-9-11-29(23-31)24-34-27-44-19-21-45(34)22-20-44/h9-16,23,25-26,34,37-38,46H,5-8,17-22,24,27-28H2,1-4H3,(H2,41,42,47)/p+1/t34?,37-,38-/m1/s1
InChIKeyRTFFFGXOGRAPKN-RPTXOUBPSA-O
XLogP5.17
TPSA106.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.99
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea with MolForge

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Related Compounds

1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea
CID 58053085
N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide
CID 144840214
[5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium
CID 67455391
3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid
CID 21333731
(5R)-5-(3-aminophenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54432538
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide
CID 11520353
1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3S,5R,6S)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl]urea
CID 24985391
(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54063255
[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium iodide
CID 67454625
3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20586223
5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride
CID 158812847
N-[3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 59912185

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea?
The IUPAC name of 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea (CID 59890346) is 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea.
What is the SMILES notation for 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea?
The canonical SMILES for 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)Nc3cccc(CC4CN5CC[NH+]4CC5)c3)c2)[C@H]1O.
What is the InChIKey of 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea?
The InChIKey is RTFFFGXOGRAPKN-RPTXOUBPSA-O. The full InChI is InChI=1S/C40H55N5O4S/c1-5-7-17-40(18-8-6-2)28-50(48,49)36-16-15-33(43(3)4)26-35(36)37(38(40)46)30-12-10-14-32(25-30)42-39(47)41-31-13-9-11-29(23-31)24-34-27-44-19-21-45(34)22-20-44/h9-16,23,25-26,34,37-38,46H,5-8,17-22,24,27-28H2,1-4H3,(H2,41,42,47)/p+1/t34?,37-,38-/m1/s1.
What are the key properties of 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea?
1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea has a molecular weight of 702.99 g/mol, XLogP of 5.17, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea is sourced from PubChem (CID 59890346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).