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

C25H40N8O2 — CID 166874838

IUPACN-(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
SMILESO=C(NCC1CNC2CCCCN12)c1cccc(NCC2NNC3C4CCNCC4OCCN23)c1
InChIInChI=1S/C25H40N8O2/c34-25(29-14-19-13-28-22-6-1-2-9-32(19)22)17-4-3-5-18(12-17)27-16-23-30-31-24-20-7-8-26-15-21(20)35-11-10-33(23)24/h3-5,12,19-24,26-28,30-31H,1-2,6-11,13-16H2,(H,29,34)
InChIKeyZIHWCPSKVVKKRB-UHFFFAOYSA-N
MW484.65 g/mol
LogP-0.32
Rot. Bonds6

About 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

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 (PubChem CID 166874838) has the molecular formula C25H40N8O2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID166874838
Molecular FormulaC25H40N8O2
Molecular Weight484.65 g/mol
Exact Mass484.33
IUPAC NameN-(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
SMILESO=C(NCC1CNC2CCCCN12)c1cccc(NCC2NNC3C4CCNCC4OCCN23)c1
InChIInChI=1S/C25H40N8O2/c34-25(29-14-19-13-28-22-6-1-2-9-32(19)22)17-4-3-5-18(12-17)27-16-23-30-31-24-20-7-8-26-15-21(20)35-11-10-33(23)24/h3-5,12,19-24,26-28,30-31H,1-2,6-11,13-16H2,(H,29,34)
InChIKeyZIHWCPSKVVKKRB-UHFFFAOYSA-N
XLogP-0.32
TPSA104.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[[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-[[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
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
3-(piperidin-4-ylmethylamino)benzoic acid
CID 79707352
N-(oxolan-2-ylmethyl)-3-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54841657
3-N-(piperidin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 119463124
3-(cyclopropanecarbonylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202280
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842684
3-(cyclohexanecarbonylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120948547
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride
CID 171325641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC1CNC2CCCCN12)c1cccc(NCC2NNC3C4CCNCC4OCCN23)c1.
What is the InChIKey of 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?
The InChIKey is ZIHWCPSKVVKKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8O2/c34-25(29-14-19-13-28-22-6-1-2-9-32(19)22)17-4-3-5-18(12-17)27-16-23-30-31-24-20-7-8-26-15-21(20)35-11-10-33(23)24/h3-5,12,19-24,26-28,30-31H,1-2,6-11,13-16H2,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 484.65 g/mol, XLogP of -0.32, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166874838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).