2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide

C30H37N7O3 — CID 138719995

IUPAC2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide
SMILESCCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)C(N)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C30H37N7O3/c1-4-39-17-25-36-26-27(21-10-6-8-12-24(21)35-28(26)32)37(25)18-30(2,3)40-14-13-33-29(38)22(31)16-20-15-19-9-5-7-11-23(19)34-20/h5-12,15,22,34H,4,13-14,16-18,31H2,1-3H3,(H2,32,35)(H,33,38)
InChIKeyDAFDFCCIDLPHML-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.67
Rot. Bonds12

About 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide

2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide (PubChem CID 138719995) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide
PubChem CID138719995
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide
SMILESCCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)C(N)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C30H37N7O3/c1-4-39-17-25-36-26-27(21-10-6-8-12-24(21)35-28(26)32)37(25)18-30(2,3)40-14-13-33-29(38)22(31)16-20-15-19-9-5-7-11-23(19)34-20/h5-12,15,22,34H,4,13-14,16-18,31H2,1-3H3,(H2,32,35)(H,33,38)
InChIKeyDAFDFCCIDLPHML-UHFFFAOYSA-N
XLogP3.67
TPSA146.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide?
The IUPAC name of 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide (CID 138719995) is 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide.
What is the SMILES notation for 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide?
The canonical SMILES for 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide is CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)C(N)Cc1cc2ccccc2[nH]1.
What is the InChIKey of 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide?
The InChIKey is DAFDFCCIDLPHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-4-39-17-25-36-26-27(21-10-6-8-12-24(21)35-28(26)32)37(25)18-30(2,3)40-14-13-33-29(38)22(31)16-20-15-19-9-5-7-11-23(19)34-20/h5-12,15,22,34H,4,13-14,16-18,31H2,1-3H3,(H2,32,35)(H,33,38).
What are the key properties of 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide?
2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide has a molecular weight of 543.67 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-(1H-indol-2-yl)propanamide is sourced from PubChem (CID 138719995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).