N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide

C46H58N4O4 — CID 155569082

IUPACN'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide
SMILESCCC1C[C@@H]2CC[C@H]1CC2C(O)c1ccnc2c(NC(=O)CCCCC(=O)Nc3cccc4c(C(O)C5C[C@@H]6CC[C@H]5C(CC)C6)ccnc34)cccc12
InChIInChI=1S/C46H58N4O4/c1-3-28-25-31-17-16-30(28)26-37(31)45(53)35-19-21-47-43-33(35)9-7-11-39(43)49-41(51)13-5-6-14-42(52)50-40-12-8-10-34-36(20-22-48-44(34)40)46(54)38-24-27-15-18-32(38)29(4-2)23-27/h7-12,19-22,27-32,37-38,45-46,53-54H,3-6,13-18,23-26H2,1-2H3,(H,49,51)(H,50,52)/t27-,28?,29?,30+,31+,32+,37?,38?,45?,46?/m1/s1
InChIKeyGUFSDJCFQFCYMB-IBMOELGXSA-N
MW730.99 g/mol
LogP9.91
Rot. Bonds13

About N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide

N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide (PubChem CID 155569082) has the molecular formula C46H58N4O4 and a molecular weight of 730.99 g/mol. Its IUPAC name is N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide.

Molecular Properties

Compound NameN'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide
PubChem CID155569082
Molecular FormulaC46H58N4O4
Molecular Weight730.99 g/mol
Exact Mass730.45
IUPAC NameN'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide
SMILESCCC1C[C@@H]2CC[C@H]1CC2C(O)c1ccnc2c(NC(=O)CCCCC(=O)Nc3cccc4c(C(O)C5C[C@@H]6CC[C@H]5C(CC)C6)ccnc34)cccc12
InChIInChI=1S/C46H58N4O4/c1-3-28-25-31-17-16-30(28)26-37(31)45(53)35-19-21-47-43-33(35)9-7-11-39(43)49-41(51)13-5-6-14-42(52)50-40-12-8-10-34-36(20-22-48-44(34)40)46(54)38-24-27-15-18-32(38)29(4-2)23-27/h7-12,19-22,27-32,37-38,45-46,53-54H,3-6,13-18,23-26H2,1-2H3,(H,49,51)(H,50,52)/t27-,28?,29?,30+,31+,32+,37?,38?,45?,46?/m1/s1
InChIKeyGUFSDJCFQFCYMB-IBMOELGXSA-N
XLogP9.91
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.99
LogP ≤ 59.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide?
The IUPAC name of N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide (CID 155569082) is N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide.
What is the SMILES notation for N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide?
The canonical SMILES for N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide is CCC1C[C@@H]2CC[C@H]1CC2C(O)c1ccnc2c(NC(=O)CCCCC(=O)Nc3cccc4c(C(O)C5C[C@@H]6CC[C@H]5C(CC)C6)ccnc34)cccc12.
What is the InChIKey of N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide?
The InChIKey is GUFSDJCFQFCYMB-IBMOELGXSA-N. The full InChI is InChI=1S/C46H58N4O4/c1-3-28-25-31-17-16-30(28)26-37(31)45(53)35-19-21-47-43-33(35)9-7-11-39(43)49-41(51)13-5-6-14-42(52)50-40-12-8-10-34-36(20-22-48-44(34)40)46(54)38-24-27-15-18-32(38)29(4-2)23-27/h7-12,19-22,27-32,37-38,45-46,53-54H,3-6,13-18,23-26H2,1-2H3,(H,49,51)(H,50,52)/t27-,28?,29?,30+,31+,32+,37?,38?,45?,46?/m1/s1.
What are the key properties of N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide?
N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide has a molecular weight of 730.99 g/mol, XLogP of 9.91, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[(1S,4S)-5-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]-N-[4-[[(1S,4R)-6-ethyl-2-bicyclo[2.2.2]octanyl]-hydroxymethyl]quinolin-8-yl]hexanediamide is sourced from PubChem (CID 155569082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).