[(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate

C34H44N5O4+ — CID 169044157

IUPAC[(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate
SMILESCCN1CCc2cc3c(cc21)Oc1cc2c(cc1=N3)CC[N+]=2CCCC(=O)NCCCNC(=O)O[C@H]1CC/C=C\CCC1
InChIInChI=1S/C34H43N5O4/c1-2-38-18-13-24-20-27-31(22-29(24)38)43-32-23-30-25(21-28(32)37-27)14-19-39(30)17-8-12-33(40)35-15-9-16-36-34(41)42-26-10-6-4-3-5-7-11-26/h3-4,20-23,26H,2,5-19H2,1H3,(H-,35,36,40,41)/p+1/b4-3-/t26-/m0/s1
InChIKeyBIGXMKWWEUCBLL-JRPGADDVSA-O
MW586.76 g/mol
LogP4.07
Rot. Bonds10

About [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate

[(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate (PubChem CID 169044157) has the molecular formula C34H44N5O4+ and a molecular weight of 586.76 g/mol. Its IUPAC name is [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate.

Molecular Properties

Compound Name[(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate
PubChem CID169044157
Molecular FormulaC34H44N5O4+
Molecular Weight586.76 g/mol
Exact Mass586.34
IUPAC Name[(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate
SMILESCCN1CCc2cc3c(cc21)Oc1cc2c(cc1=N3)CC[N+]=2CCCC(=O)NCCCNC(=O)O[C@H]1CC/C=C\CCC1
InChIInChI=1S/C34H43N5O4/c1-2-38-18-13-24-20-27-31(22-29(24)38)43-32-23-30-25(21-28(32)37-27)14-19-39(30)17-8-12-33(40)35-15-9-16-36-34(41)42-26-10-6-4-3-5-7-11-26/h3-4,20-23,26H,2,5-19H2,1H3,(H-,35,36,40,41)/p+1/b4-3-/t26-/m0/s1
InChIKeyBIGXMKWWEUCBLL-JRPGADDVSA-O
XLogP4.07
TPSA95.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.76
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate with MolForge

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Related Compounds

[[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
CID 100940178
[[[(2S,3S,5R)-3-[(Z)-7-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
CID 101077622
[(4Z)-cyclooct-4-en-1-yl] N-[3-[2-[2-[3-(diethylamino)propoxy]ethoxy]ethoxy]propyl]carbamate
CID 172513179
20-ethyl-6-propyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
CID 123155710
[(4E)-cyclooct-4-en-1-yl] N-(3,3-dimethylbutyl)carbamate
CID 118053668
[(4Z)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 169491085
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 137334019
[(1S)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171318905
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 167312923
6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium
CID 170791902
[(4E)-cyclooct-4-en-1-yl] N-[4-[4-(3-methylbut-1-ynyl)anilino]-4-oxobutyl]carbamate
CID 166990955
2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 146680157

Frequently Asked Questions

What is the IUPAC name of [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate?
The IUPAC name of [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate (CID 169044157) is [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate.
What is the SMILES notation for [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate?
The canonical SMILES for [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate is CCN1CCc2cc3c(cc21)Oc1cc2c(cc1=N3)CC[N+]=2CCCC(=O)NCCCNC(=O)O[C@H]1CC/C=C\CCC1.
What is the InChIKey of [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate?
The InChIKey is BIGXMKWWEUCBLL-JRPGADDVSA-O. The full InChI is InChI=1S/C34H43N5O4/c1-2-38-18-13-24-20-27-31(22-29(24)38)43-32-23-30-25(21-28(32)37-27)14-19-39(30)17-8-12-33(40)35-15-9-16-36-34(41)42-26-10-6-4-3-5-7-11-26/h3-4,20-23,26H,2,5-19H2,1H3,(H-,35,36,40,41)/p+1/b4-3-/t26-/m0/s1.
What are the key properties of [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate?
[(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate has a molecular weight of 586.76 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E)-cyclooct-4-en-1-yl] N-[3-[4-(18-ethyl-2-oxa-12,18-diaza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)butanoylamino]propyl]carbamate is sourced from PubChem (CID 169044157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).