1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate

C22H27N7O5 — CID 174212957

IUPAC1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate
SMILESCC(OC(=O)CCCCO[N+](=O)[O-])c1nc2cnc3[nH]ccc3c2n1N1CCC(CC#N)CC1
InChIInChI=1S/C22H27N7O5/c1-15(34-19(30)4-2-3-13-33-29(31)32)22-26-18-14-25-21-17(6-10-24-21)20(18)28(22)27-11-7-16(5-9-23)8-12-27/h6,10,14-16H,2-5,7-8,11-13H2,1H3,(H,24,25)
InChIKeyQKXRFAHBCIVKID-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.16
Rot. Bonds10

About 1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate

1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate (PubChem CID 174212957) has the molecular formula C22H27N7O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate.

Molecular Properties

Compound Name1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate
PubChem CID174212957
Molecular FormulaC22H27N7O5
Molecular Weight469.50 g/mol
Exact Mass469.21
IUPAC Name1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate
SMILESCC(OC(=O)CCCCO[N+](=O)[O-])c1nc2cnc3[nH]ccc3c2n1N1CCC(CC#N)CC1
InChIInChI=1S/C22H27N7O5/c1-15(34-19(30)4-2-3-13-33-29(31)32)22-26-18-14-25-21-17(6-10-24-21)20(18)28(22)27-11-7-16(5-9-23)8-12-27/h6,10,14-16H,2-5,7-8,11-13H2,1H3,(H,24,25)
InChIKeyQKXRFAHBCIVKID-UHFFFAOYSA-N
XLogP3.16
TPSA152.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate
CID 174210857
N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide
CID 170959061
1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea
CID 150793312
2-[4-[4-(4-hydroxypiperidine-1-carbonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135143024
2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide
CID 167174839
3-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58395554
2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142705
2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-propan-2-ylpropanamide
CID 53340957
2-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]oxyacetonitrile
CID 76775710
2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142447
N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide
CID 175972297
2-[4-[4-[4-(trimethyl-λ4-sulfanyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 146212959

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate?
The IUPAC name of 1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate (CID 174212957) is 1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate.
What is the SMILES notation for 1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate?
The canonical SMILES for 1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate is CC(OC(=O)CCCCO[N+](=O)[O-])c1nc2cnc3[nH]ccc3c2n1N1CCC(CC#N)CC1.
What is the InChIKey of 1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate?
The InChIKey is QKXRFAHBCIVKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5/c1-15(34-19(30)4-2-3-13-33-29(31)32)22-26-18-14-25-21-17(6-10-24-21)20(18)28(22)27-11-7-16(5-9-23)8-12-27/h6,10,14-16H,2-5,7-8,11-13H2,1H3,(H,24,25).
What are the key properties of 1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate?
1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate has a molecular weight of 469.50 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate is sourced from PubChem (CID 174212957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).