3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium

C45H55N4O6Y+ — CID 159903417

About 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium

3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium (PubChem CID 159903417) has the molecular formula C45H55N4O6Y+ and a molecular weight of 836.86 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium
• PubChem CID: 159903417
• Molecular Formula: C45H55N4O6Y+
• Molecular Weight: 836.86 g/mol
• Exact Mass: 836.32
• IUPAC Name: 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium
• SMILES: C=C1CCC2(O)C3Cc4ccc(C(N)=O)c5c4C2(CCN3CC2CC2)C1O5.C=C1CCC2(O)C3Cc4ccc(C(N)=O)c5c4C2(CC[N+]3(C)CC2CC2)C1O5.[Y]
• InChI: InChI=1S/C23H28N2O3.C22H26N2O3.Y/c1-13-7-8-23(27)17-11-15-5-6-16(21(24)26)19-18(15)22(23,20(13)28-19)9-10-25(17,2)12-14-3-4-14;1-12-6-7-22(26)16-10-14-4-5-15(20(23)25)18-17(14)21(22,19(12)27-18)8-9-24(16)11-13-2-3-13;/h5-6,14,17,20,27H,1,3-4,7-12H2,2H3,(H-,24,26);4-5,13,16,19,26H,1-3,6-11H2,(H2,23,25);/p+1
• InChIKey: OPUCAVXZCIWSTL-UHFFFAOYSA-O
• XLogP: 3.95
• TPSA: 148.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	836.86
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium?

The IUPAC name of 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium (CID 159903417) is 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium.

What is the SMILES notation for 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium?

The canonical SMILES for 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium is C=C1CCC2(O)C3Cc4ccc(C(N)=O)c5c4C2(CCN3CC2CC2)C1O5.C=C1CCC2(O)C3Cc4ccc(C(N)=O)c5c4C2(CC[N+]3(C)CC2CC2)C1O5.[Y].

What is the InChIKey of 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium?

The InChIKey is OPUCAVXZCIWSTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O3.C22H26N2O3.Y/c1-13-7-8-23(27)17-11-15-5-6-16(21(24)26)19-18(15)22(23,20(13)28-19)9-10-25(17,2)12-14-3-4-14;1-12-6-7-22(26)16-10-14-4-5-15(20(23)25)18-17(14)21(22,19(12)27-18)8-9-24(16)11-13-2-3-13;/h5-6,14,17,20,27H,1,3-4,7-12H2,2H3,(H-,24,26);4-5,13,16,19,26H,1-3,6-11H2,(H2,23,25);/p+1.

What are the key properties of 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium?

3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium has a molecular weight of 836.86 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium is sourced from PubChem (CID 159903417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).