(1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide

C33H41N5O3 — CID 25141903

About (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide

(1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide (PubChem CID 25141903) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide.

Molecular Properties

• Compound Name: (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
• PubChem CID: 25141903
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
• SMILES: O=C(NCCCN1CCN(Cc2ccccc2)C1=O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
• InChI: InChI=1S/C33H41N5O3/c39-29-12-11-23-21-37-16-13-25-24-9-4-5-10-27(24)35-31(25)28(37)19-26(23)30(29)32(40)34-14-6-15-36-17-18-38(33(36)41)20-22-7-2-1-3-8-22/h1-5,7-10,23,26,28-30,35,39H,6,11-21H2,(H,34,40)/t23-,26-,28-,29-,30?/m0/s1
• InChIKey: QUYWINUEODDMEC-XNMCOCNWSA-N
• XLogP: 3.92
• TPSA: 91.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?

The IUPAC name of (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide (CID 25141903) is (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide.

What is the SMILES notation for (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?

The canonical SMILES for (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide is O=C(NCCCN1CCN(Cc2ccccc2)C1=O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.

What is the InChIKey of (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?

The InChIKey is QUYWINUEODDMEC-XNMCOCNWSA-N. The full InChI is InChI=1S/C33H41N5O3/c39-29-12-11-23-21-37-16-13-25-24-9-4-5-10-27(24)35-31(25)28(37)19-26(23)30(29)32(40)34-14-6-15-36-17-18-38(33(36)41)20-22-7-2-1-3-8-22/h1-5,7-10,23,26,28-30,35,39H,6,11-21H2,(H,34,40)/t23-,26-,28-,29-,30?/m0/s1.

What are the key properties of (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?

(1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide has a molecular weight of 555.72 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide is sourced from PubChem (CID 25141903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).