N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

C33H44N5O5- — CID 163173927

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
SMILESCOCCN(CC1CCCN2CCCCC12)C(=O)C1Cc2cc(N([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12
InChIInChI=1S/C33H44N5O5/c1-43-15-14-35(19-22-6-5-13-34-12-3-2-7-28(22)34)33(40)27-18-23-17-26(38(41)42)10-11-30(23)37-20-24-16-25(32(27)37)21-36-29(24)8-4-9-31(36)39/h4,8-11,17,22,24-25,27-28,32,41H,2-3,5-7,12-16,18-21H2,1H3/q-1
InChIKeyQFBTXCFVFSUHIA-UHFFFAOYSA-N
MW590.75 g/mol
LogP3.45
Rot. Bonds7

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide (PubChem CID 163173927) has the molecular formula C33H44N5O5- and a molecular weight of 590.75 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
PubChem CID163173927
Molecular FormulaC33H44N5O5-
Molecular Weight590.75 g/mol
Exact Mass590.33
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
SMILESCOCCN(CC1CCCN2CCCCC12)C(=O)C1Cc2cc(N([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12
InChIInChI=1S/C33H44N5O5/c1-43-15-14-35(19-22-6-5-13-34-12-3-2-7-28(22)34)33(40)27-18-23-17-26(38(41)42)10-11-30(23)37-20-24-16-25(32(27)37)21-36-29(24)8-4-9-31(36)39/h4,8-11,17,22,24-25,27-28,32,41H,2-3,5-7,12-16,18-21H2,1H3/q-1
InChIKeyQFBTXCFVFSUHIA-UHFFFAOYSA-N
XLogP3.45
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide with MolForge

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Related Compounds

(2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
CID 163163450
7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
CID 163183152
methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate
CID 131664759
ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate
CID 155486559
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 126417555
(2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
CID 163125391
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 125122854
(2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
CID 163147167
(2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
CID 171157188
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 126417552
(1R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 5351589
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 163083460

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide (CID 163173927) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide is COCCN(CC1CCCN2CCCCC12)C(=O)C1Cc2cc(N([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?
The InChIKey is QFBTXCFVFSUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N5O5/c1-43-15-14-35(19-22-6-5-13-34-12-3-2-7-28(22)34)33(40)27-18-23-17-26(38(41)42)10-11-30(23)37-20-24-16-25(32(27)37)21-36-29(24)8-4-9-31(36)39/h4,8-11,17,22,24-25,27-28,32,41H,2-3,5-7,12-16,18-21H2,1H3/q-1.
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide has a molecular weight of 590.75 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide is sourced from PubChem (CID 163173927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).