(4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate

C42H47N5O2S — CID 138645237

About (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate

(4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate (PubChem CID 138645237) has the molecular formula C42H47N5O2S and a molecular weight of 685.94 g/mol. Its IUPAC name is (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate.

Molecular Properties

• Compound Name: (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate
• PubChem CID: 138645237
• Molecular Formula: C42H47N5O2S
• Molecular Weight: 685.94 g/mol
• Exact Mass: 685.35
• IUPAC Name: (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate
• SMILES: CCCCc1nc2c(NC(=O)OCc3ccc(SC(C)C)cc3)nc3ccccc3c2n1Cc1ccc(CNCCC2CC2)c2ccccc12
• InChI: InChI=1S/C42H47N5O2S/c1-4-5-14-38-45-39-40(47(38)26-32-20-19-31(25-43-24-23-29-15-16-29)34-10-6-7-11-35(32)34)36-12-8-9-13-37(36)44-41(39)46-42(48)49-27-30-17-21-33(22-18-30)50-28(2)3/h6-13,17-22,28-29,43H,4-5,14-16,23-27H2,1-3H3,(H,44,46,48)
• InChIKey: WBTNHESCIZPJOG-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.94
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate?

The IUPAC name of (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate (CID 138645237) is (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate.

What is the SMILES notation for (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate?

The canonical SMILES for (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate is CCCCc1nc2c(NC(=O)OCc3ccc(SC(C)C)cc3)nc3ccccc3c2n1Cc1ccc(CNCCC2CC2)c2ccccc12.

What is the InChIKey of (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate?

The InChIKey is WBTNHESCIZPJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N5O2S/c1-4-5-14-38-45-39-40(47(38)26-32-20-19-31(25-43-24-23-29-15-16-29)34-10-6-7-11-35(32)34)36-12-8-9-13-37(36)44-41(39)46-42(48)49-27-30-17-21-33(22-18-30)50-28(2)3/h6-13,17-22,28-29,43H,4-5,14-16,23-27H2,1-3H3,(H,44,46,48).

What are the key properties of (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate?

(4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate has a molecular weight of 685.94 g/mol, XLogP of 10.27, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-propan-2-ylsulfanylphenyl)methyl N-[2-butyl-1-[[4-[(2-cyclopropylethylamino)methyl]naphthalen-1-yl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate is sourced from PubChem (CID 138645237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).