cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate

C36H48N6O5 — CID 53236711

IUPACcyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCCC2)c1
InChIInChI=1S/C36H48N6O5/c1-4-40(5-2)24-32(43)41(23-26-12-10-15-28(22-26)46-25-33(44)47-27-13-6-7-14-27)19-11-20-42-31(18-21-45-3)39-34-35(42)29-16-8-9-17-30(29)38-36(34)37/h8-10,12,15-17,22,27H,4-7,11,13-14,18-21,23-25H2,1-3H3,(H2,37,38)
InChIKeyIUKHWCWIYUHQHR-UHFFFAOYSA-N
MW644.82 g/mol
LogP4.98
Rot. Bonds17

About cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate

cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (PubChem CID 53236711) has the molecular formula C36H48N6O5 and a molecular weight of 644.82 g/mol. Its IUPAC name is cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namecyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
PubChem CID53236711
Molecular FormulaC36H48N6O5
Molecular Weight644.82 g/mol
Exact Mass644.37
IUPAC Namecyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCCC2)c1
InChIInChI=1S/C36H48N6O5/c1-4-40(5-2)24-32(43)41(23-26-12-10-15-28(22-26)46-25-33(44)47-27-13-6-7-14-27)19-11-20-42-31(18-21-45-3)39-34-35(42)29-16-8-9-17-30(29)38-36(34)37/h8-10,12,15-17,22,27H,4-7,11,13-14,18-21,23-25H2,1-3H3,(H2,37,38)
InChIKeyIUKHWCWIYUHQHR-UHFFFAOYSA-N
XLogP4.98
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.82
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The IUPAC name of cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (CID 53236711) is cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate.
What is the SMILES notation for cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The canonical SMILES for cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate is CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCCC2)c1.
What is the InChIKey of cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The InChIKey is IUKHWCWIYUHQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O5/c1-4-40(5-2)24-32(43)41(23-26-12-10-15-28(22-26)46-25-33(44)47-27-13-6-7-14-27)19-11-20-42-31(18-21-45-3)39-34-35(42)29-16-8-9-17-30(29)38-36(34)37/h8-10,12,15-17,22,27H,4-7,11,13-14,18-21,23-25H2,1-3H3,(H2,37,38).
What are the key properties of cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate has a molecular weight of 644.82 g/mol, XLogP of 4.98, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 53236711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).