N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

C32H42N2O6S — CID 131738171

IUPACN-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESCCCCN(C)CCCCCn1c2c(c3ccccc31)CCSc1ccccc1-2.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C26H34N2S.C6H8O6/c1-3-4-17-27(2)18-10-5-11-19-28-24-14-8-6-12-21(24)22-16-20-29-25-15-9-7-13-23(25)26(22)28;7-1-2(8)5-3(9)4(10)6(11)12-5/h6-9,12-15H,3-5,10-11,16-20H2,1-2H3;2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeyLKCLUSSYEXOXCI-MGMRMFRLSA-N
MW582.76 g/mol
LogP5.45
Rot. Bonds11

About N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 131738171) has the molecular formula C32H42N2O6S and a molecular weight of 582.76 g/mol. Its IUPAC name is N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound NameN-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
PubChem CID131738171
Molecular FormulaC32H42N2O6S
Molecular Weight582.76 g/mol
Exact Mass582.28
IUPAC NameN-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESCCCCN(C)CCCCCn1c2c(c3ccccc31)CCSc1ccccc1-2.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C26H34N2S.C6H8O6/c1-3-4-17-27(2)18-10-5-11-19-28-24-14-8-6-12-21(24)22-16-20-29-25-15-9-7-13-23(25)26(22)28;7-1-2(8)5-3(9)4(10)6(11)12-5/h6-9,12-15H,3-5,10-11,16-20H2,1-2H3;2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeyLKCLUSSYEXOXCI-MGMRMFRLSA-N
XLogP5.45
TPSA115.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one with MolForge

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Related Compounds

5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine
CID 11545552
12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
CID 86076241
1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol
CID 44579676
tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol
CID 44579722
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid
CID 66645202
CID 175868978
CID 175868978
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54719295
trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hydride
CID 173003936
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;molecular chlorine
CID 141150592
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide
CID 67281581
1-aminopropan-1-ol;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 175816222
tricopper;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate
CID 173001729

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (CID 131738171) is N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is CCCCN(C)CCCCCn1c2c(c3ccccc31)CCSc1ccccc1-2.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is LKCLUSSYEXOXCI-MGMRMFRLSA-N. The full InChI is InChI=1S/C26H34N2S.C6H8O6/c1-3-4-17-27(2)18-10-5-11-19-28-24-14-8-6-12-21(24)22-16-20-29-25-15-9-7-13-23(25)26(22)28;7-1-2(8)5-3(9)4(10)6(11)12-5/h6-9,12-15H,3-5,10-11,16-20H2,1-2H3;2,5,7-10H,1H2/t;2-,5+/m.0/s1.
What are the key properties of N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 582.76 g/mol, XLogP of 5.45, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 131738171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).