N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide

C25H47N7O3 — CID 166578993

About N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide (PubChem CID 166578993) has the molecular formula C25H47N7O3 and a molecular weight of 493.70 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
• PubChem CID: 166578993
• Molecular Formula: C25H47N7O3
• Molecular Weight: 493.70 g/mol
• Exact Mass: 493.37
• IUPAC Name: N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
• SMILES: O=C(NCC1CCCC2CCOC21)C1CCCC(NCC2NNC(C3CCNCN3)N2CCO)C1
• InChI: InChI=1S/C25H47N7O3/c33-11-10-32-22(30-31-24(32)21-7-9-26-16-29-21)15-27-20-6-2-4-18(13-20)25(34)28-14-19-5-1-3-17-8-12-35-23(17)19/h17-24,26-27,29-31,33H,1-16H2,(H,28,34)
• InChIKey: SKVQAVXZVGPVRL-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 121.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.70
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide?

The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide (CID 166578993) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide?

The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide is O=C(NCC1CCCC2CCOC21)C1CCCC(NCC2NNC(C3CCNCN3)N2CCO)C1.

What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide?

The InChIKey is SKVQAVXZVGPVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N7O3/c33-11-10-32-22(30-31-24(32)21-7-9-26-16-29-21)15-27-20-6-2-4-18(13-20)25(34)28-14-19-5-1-3-17-8-12-35-23(17)19/h17-24,26-27,29-31,33H,1-16H2,(H,28,34).

What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide?

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide has a molecular weight of 493.70 g/mol, XLogP of -0.58, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 166578993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).