methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate

C33H42N4O7 — CID 139213608

About methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate

methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate (PubChem CID 139213608) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate
• PubChem CID: 139213608
• Molecular Formula: C33H42N4O7
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.31
• IUPAC Name: methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate
• SMILES: COC(=O)C(C)CC(C)(C)C(=O)NCCCNC(=O)CCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
• InChI: InChI=1S/C33H42N4O7/c1-22(29(39)43-6)21-31(2,3)30(40)35-18-9-17-34-28(38)15-19-36-26-11-8-7-10-25(26)32(4,5)33(36)16-14-23-20-24(37(41)42)12-13-27(23)44-33/h7-8,10-14,16,20,22H,9,15,17-19,21H2,1-6H3,(H,34,38)(H,35,40)
• InChIKey: XZPWDBUTAWIXOU-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate?

The IUPAC name of methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate (CID 139213608) is methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate.

What is the SMILES notation for methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate?

The canonical SMILES for methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate is COC(=O)C(C)CC(C)(C)C(=O)NCCCNC(=O)CCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.

What is the InChIKey of methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate?

The InChIKey is XZPWDBUTAWIXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-22(29(39)43-6)21-31(2,3)30(40)35-18-9-17-34-28(38)15-19-36-26-11-8-7-10-25(26)32(4,5)33(36)16-14-23-20-24(37(41)42)12-13-27(23)44-33/h7-8,10-14,16,20,22H,9,15,17-19,21H2,1-6H3,(H,34,38)(H,35,40).

What are the key properties of methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate?

methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate has a molecular weight of 606.72 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate is sourced from PubChem (CID 139213608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).