2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide

C55H70N6O7 — CID 159670155

About 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide

2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide (PubChem CID 159670155) has the molecular formula C55H70N6O7 and a molecular weight of 927.20 g/mol. Its IUPAC name is 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide
• PubChem CID: 159670155
• Molecular Formula: C55H70N6O7
• Molecular Weight: 927.20 g/mol
• Exact Mass: 926.53
• IUPAC Name: 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide
• SMILES: C=C(C(=O)N1C=CCC1C(N)=O)C12CC3CC(CC(O)(C3)C1)C2.[C-]#[N+]C1CC2CC2N1C(=O)C(=C)C12CC3CC(CC(O)(C3)C1)C2.[C-]#[N+]C1CC=CN1C(=O)C(=C)C12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C19H24N2O2.C18H24N2O3.C18H22N2O2/c1-11(17(22)21-15-4-14(15)5-16(21)20-2)18-6-12-3-13(7-18)9-19(23,8-12)10-18;1-11(16(22)20-4-2-3-14(20)15(19)21)17-6-12-5-13(7-17)9-18(23,8-12)10-17;1-12(16(21)20-5-3-4-15(20)19-2)17-7-13-6-14(8-17)10-18(22,9-13)11-17/h12-16,23H,1,3-10H2;2,4,12-14,23H,1,3,5-10H2,(H2,19,21);3,5,13-15,22H,1,4,6-11H2
• InChIKey: MTWZEIXASQRKCQ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 173.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.20
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide?

The IUPAC name of 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide (CID 159670155) is 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide.

What is the SMILES notation for 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide?

The canonical SMILES for 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide is C=C(C(=O)N1C=CCC1C(N)=O)C12CC3CC(CC(O)(C3)C1)C2.[C-]#[N+]C1CC2CC2N1C(=O)C(=C)C12CC3CC(CC(O)(C3)C1)C2.[C-]#[N+]C1CC=CN1C(=O)C(=C)C12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide?

The InChIKey is MTWZEIXASQRKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C18H24N2O3.C18H22N2O2/c1-11(17(22)21-15-4-14(15)5-16(21)20-2)18-6-12-3-13(7-18)9-19(23,8-12)10-18;1-11(16(22)20-4-2-3-14(20)15(19)21)17-6-12-5-13(7-17)9-18(23,8-12)10-17;1-12(16(21)20-5-3-4-15(20)19-2)17-7-13-6-14(8-17)10-18(22,9-13)11-17/h12-16,23H,1,3-10H2;2,4,12-14,23H,1,3,5-10H2,(H2,19,21);3,5,13-15,22H,1,4,6-11H2.

What are the key properties of 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide?

2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 927.20 g/mol, XLogP of 7.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 159670155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).