4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide

C31H33N5O2 — CID 42631600

About 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide

4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide (PubChem CID 42631600) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide.

Molecular Properties

• Compound Name: 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide
• PubChem CID: 42631600
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide
• SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
• InChI: InChI=1S/C31H33N5O2/c32-25(12-21-17-33-26-7-3-1-5-22(21)26)29(37)35-36-30(38)28-13-24(23-6-2-4-8-27(23)34-28)31-14-18-9-19(15-31)11-20(10-18)16-31/h1-8,13,17-20,25,33H,9-12,14-16,32H2,(H,35,37)(H,36,38)/t18?,19?,20?,25-,31?/m0/s1
• InChIKey: TUHOVSQYVZAKQV-VEFZLNFISA-N
• XLogP: 4.51
• TPSA: 112.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide?

The IUPAC name of 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide (CID 42631600) is 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide.

What is the SMILES notation for 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide?

The canonical SMILES for 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1.

What is the InChIKey of 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide?

The InChIKey is TUHOVSQYVZAKQV-VEFZLNFISA-N. The full InChI is InChI=1S/C31H33N5O2/c32-25(12-21-17-33-26-7-3-1-5-22(21)26)29(37)35-36-30(38)28-13-24(23-6-2-4-8-27(23)34-28)31-14-18-9-19(15-31)11-20(10-18)16-31/h1-8,13,17-20,25,33H,9-12,14-16,32H2,(H,35,37)(H,36,38)/t18?,19?,20?,25-,31?/m0/s1.

What are the key properties of 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide?

4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide has a molecular weight of 507.64 g/mol, XLogP of 4.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide is sourced from PubChem (CID 42631600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).