3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide

C26H42N7O3+ — CID 162365836

IUPAC3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide
SMILESCC[N+]1=CC2OCCN3C(CNc4cccc(C(=O)NCC5CCCNC5OC)c4)NNC3C2CC1
InChIInChI=1S/C26H41N7O3/c1-3-32-11-9-21-22(17-32)36-13-12-33-23(30-31-24(21)33)16-28-20-8-4-6-18(14-20)25(34)29-15-19-7-5-10-27-26(19)35-2/h4,6,8,14,17,19,21-24,26-28,30-31H,3,5,7,9-13,15-16H2,1-2H3/p+1
InChIKeyHKDKEBWEYXPYCF-UHFFFAOYSA-O
MW500.67 g/mol
LogP0.38
Rot. Bonds8

About 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide

3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide (PubChem CID 162365836) has the molecular formula C26H42N7O3+ and a molecular weight of 500.67 g/mol. Its IUPAC name is 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide
PubChem CID162365836
Molecular FormulaC26H42N7O3+
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Name3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide
SMILESCC[N+]1=CC2OCCN3C(CNc4cccc(C(=O)NCC5CCCNC5OC)c4)NNC3C2CC1
InChIInChI=1S/C26H41N7O3/c1-3-32-11-9-21-22(17-32)36-13-12-33-23(30-31-24(21)33)16-28-20-8-4-6-18(14-20)25(34)29-15-19-7-5-10-27-26(19)35-2/h4,6,8,14,17,19,21-24,26-28,30-31H,3,5,7,9-13,15-16H2,1-2H3/p+1
InChIKeyHKDKEBWEYXPYCF-UHFFFAOYSA-O
XLogP0.38
TPSA101.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide with MolForge

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Related Compounds

N-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-3-ylmethyl)-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradecan-5-ylmethylamino)benzamide
CID 166874838
N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide
CID 162365928
3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide
CID 167304586
3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
CID 167304723
3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
CID 167304870
3-[(1-methylpiperidin-3-yl)methylamino]-N-propylbenzamide
CID 62654182
N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide
CID 166874837
3-ethoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513246
methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate
CID 17202291
N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide
CID 167304634
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 54837066
3-[(2-methylcyclopropanecarbonyl)amino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513177

Frequently Asked Questions

What is the IUPAC name of 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide?
The IUPAC name of 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide (CID 162365836) is 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide?
The canonical SMILES for 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide is CC[N+]1=CC2OCCN3C(CNc4cccc(C(=O)NCC5CCCNC5OC)c4)NNC3C2CC1.
What is the InChIKey of 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide?
The InChIKey is HKDKEBWEYXPYCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H41N7O3/c1-3-32-11-9-21-22(17-32)36-13-12-33-23(30-31-24(21)33)16-28-20-8-4-6-18(14-20)25(34)29-15-19-7-5-10-27-26(19)35-2/h4,6,8,14,17,19,21-24,26-28,30-31H,3,5,7,9-13,15-16H2,1-2H3/p+1.
What are the key properties of 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide?
3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide has a molecular weight of 500.67 g/mol, XLogP of 0.38, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide is sourced from PubChem (CID 162365836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).