1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide

C54H66ClN6O7- — CID 157339238

IUPAC1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
SMILESO=C(CCCCCCCNC(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.O=C(CCCCCCC[N-]Cl)NOCc1ccccc1.O=C(O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C27H33N3O3.C15H22ClN2O2.C12H11NO2/c31-25(29-33-20-21-11-5-4-6-12-21)16-7-2-1-3-8-17-28-27(32)24-19-30-18-10-14-22-13-9-15-23(24)26(22)30;16-17-12-8-3-1-2-7-11-15(19)18-20-13-14-9-5-4-6-10-14;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13/h4-6,9,11-13,15,19H,1-3,7-8,10,14,16-18,20H2,(H,28,32)(H,29,31);4-6,9-10H,1-3,7-8,11-13H2,(H,18,19);1,3,5,7H,2,4,6H2,(H,14,15)/q;-1;
InChIKeyBGEXOIVZWABVAA-UHFFFAOYSA-N
MW946.61 g/mol
LogP11.29
Rot. Bonds24

About 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide

1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide (PubChem CID 157339238) has the molecular formula C54H66ClN6O7- and a molecular weight of 946.61 g/mol. Its IUPAC name is 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide.

Molecular Properties

Compound Name1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
PubChem CID157339238
Molecular FormulaC54H66ClN6O7-
Molecular Weight946.61 g/mol
Exact Mass945.47
IUPAC Name1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
SMILESO=C(CCCCCCCNC(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.O=C(CCCCCCC[N-]Cl)NOCc1ccccc1.O=C(O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C27H33N3O3.C15H22ClN2O2.C12H11NO2/c31-25(29-33-20-21-11-5-4-6-12-21)16-7-2-1-3-8-17-28-27(32)24-19-30-18-10-14-22-13-9-15-23(24)26(22)30;16-17-12-8-3-1-2-7-11-15(19)18-20-13-14-9-5-4-6-10-14;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13/h4-6,9,11-13,15,19H,1-3,7-8,10,14,16-18,20H2,(H,28,32)(H,29,31);4-6,9-10H,1-3,7-8,11-13H2,(H,18,19);1,3,5,7H,2,4,6H2,(H,14,15)/q;-1;
InChIKeyBGEXOIVZWABVAA-UHFFFAOYSA-N
XLogP11.29
TPSA167.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.61
LogP ≤ 511.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide with MolForge

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Related Compounds

7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide
CID 58041649
chloro-[5-oxo-5-(phenylmethoxyamino)pentyl]azanide
CID 59535535
chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide
CID 59535491
N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132380
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide
CID 160921114
7-amino-N-phenylmethoxyheptanamide
CID 59535540
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 59535534
N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]acetamide
CID 16743294

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide (CID 157339238) is 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide.
What is the SMILES notation for 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The canonical SMILES for 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide is O=C(CCCCCCCNC(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.O=C(CCCCCCC[N-]Cl)NOCc1ccccc1.O=C(O)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The InChIKey is BGEXOIVZWABVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3.C15H22ClN2O2.C12H11NO2/c31-25(29-33-20-21-11-5-4-6-12-21)16-7-2-1-3-8-17-28-27(32)24-19-30-18-10-14-22-13-9-15-23(24)26(22)30;16-17-12-8-3-1-2-7-11-15(19)18-20-13-14-9-5-4-6-10-14;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13/h4-6,9,11-13,15,19H,1-3,7-8,10,14,16-18,20H2,(H,28,32)(H,29,31);4-6,9-10H,1-3,7-8,11-13H2,(H,18,19);1,3,5,7H,2,4,6H2,(H,14,15)/q;-1;.
What are the key properties of 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide has a molecular weight of 946.61 g/mol, XLogP of 11.29, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide is sourced from PubChem (CID 157339238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).