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

C35H47N7O5 — CID 25106780

IUPACmethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(CCOC)CC1
InChIInChI=1S/C35H47N7O5/c1-45-21-13-30-38-33-34(28-7-4-5-8-29(28)37-35(33)36)42(30)15-6-14-41(24-27-11-9-26(10-12-27)23-32(44)47-3)31(43)25-40-18-16-39(17-19-40)20-22-46-2/h4-5,7-12H,6,13-25H2,1-3H3,(H2,36,37)
InChIKeyPVLZGSGXJDZIPR-UHFFFAOYSA-N
MW645.81 g/mol
LogP2.75
Rot. Bonds16

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

methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (PubChem CID 25106780) has the molecular formula C35H47N7O5 and a molecular weight of 645.81 g/mol. Its IUPAC name is methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
PubChem CID25106780
Molecular FormulaC35H47N7O5
Molecular Weight645.81 g/mol
Exact Mass645.36
IUPAC Namemethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(CCOC)CC1
InChIInChI=1S/C35H47N7O5/c1-45-21-13-30-38-33-34(28-7-4-5-8-29(28)37-35(33)36)42(30)15-6-14-41(24-27-11-9-26(10-12-27)23-32(44)47-3)31(43)25-40-18-16-39(17-19-40)20-22-46-2/h4-5,7-12H,6,13-25H2,1-3H3,(H2,36,37)
InChIKeyPVLZGSGXJDZIPR-UHFFFAOYSA-N
XLogP2.75
TPSA128.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (CID 25106780) is methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate is COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(CCOC)CC1.
What is the InChIKey of methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?
The InChIKey is PVLZGSGXJDZIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O5/c1-45-21-13-30-38-33-34(28-7-4-5-8-29(28)37-35(33)36)42(30)15-6-14-41(24-27-11-9-26(10-12-27)23-32(44)47-3)31(43)25-40-18-16-39(17-19-40)20-22-46-2/h4-5,7-12H,6,13-25H2,1-3H3,(H2,36,37).
What are the key properties of methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 645.81 g/mol, XLogP of 2.75, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 25106780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).