3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide

C24H42N6O2 — CID 123157431

IUPAC3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide
SMILESCOC1CCNCC1NC(=O)C(C(N)N)C1CC23CCCCCC2(CC(CC#N)CN1)C3
InChIInChI=1S/C24H42N6O2/c1-32-19-6-10-28-14-18(19)30-22(31)20(21(26)27)17-12-24-8-4-2-3-7-23(24,15-24)11-16(5-9-25)13-29-17/h16-21,28-29H,2-8,10-15,26-27H2,1H3,(H,30,31)
InChIKeyBBHQRVTXIGPBFL-UHFFFAOYSA-N
MW446.64 g/mol
LogP0.96
Rot. Bonds6

About 3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide

3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide (PubChem CID 123157431) has the molecular formula C24H42N6O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide
PubChem CID123157431
Molecular FormulaC24H42N6O2
Molecular Weight446.64 g/mol
Exact Mass446.34
IUPAC Name3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide
SMILESCOC1CCNCC1NC(=O)C(C(N)N)C1CC23CCCCCC2(CC(CC#N)CN1)C3
InChIInChI=1S/C24H42N6O2/c1-32-19-6-10-28-14-18(19)30-22(31)20(21(26)27)17-12-24-8-4-2-3-7-23(24,15-24)11-16(5-9-25)13-29-17/h16-21,28-29H,2-8,10-15,26-27H2,1H3,(H,30,31)
InChIKeyBBHQRVTXIGPBFL-UHFFFAOYSA-N
XLogP0.96
TPSA138.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide?
The IUPAC name of 3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide (CID 123157431) is 3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide is COC1CCNCC1NC(=O)C(C(N)N)C1CC23CCCCCC2(CC(CC#N)CN1)C3.
What is the InChIKey of 3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide?
The InChIKey is BBHQRVTXIGPBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O2/c1-32-19-6-10-28-14-18(19)30-22(31)20(21(26)27)17-12-24-8-4-2-3-7-23(24,15-24)11-16(5-9-25)13-29-17/h16-21,28-29H,2-8,10-15,26-27H2,1H3,(H,30,31).
What are the key properties of 3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide?
3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide has a molecular weight of 446.64 g/mol, XLogP of 0.96, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide is sourced from PubChem (CID 123157431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).