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

C34H44N6O5 — CID 53236489

IUPACmethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC2(C(=O)OC)CC2)c1
InChIInChI=1S/C34H44N6O5/c1-5-38(6-2)23-29(41)39(22-24-11-9-12-25(21-24)45-34(16-17-34)33(42)44-4)18-10-19-40-28(15-20-43-3)37-30-31(40)26-13-7-8-14-27(26)36-32(30)35/h7-9,11-14,21H,5-6,10,15-20,22-23H2,1-4H3,(H2,35,36)
InChIKeyKLGHXSMPQNAHDC-UHFFFAOYSA-N
MW616.76 g/mol
LogP4.20
Rot. Bonds16

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

methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate (PubChem CID 53236489) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate
PubChem CID53236489
Molecular FormulaC34H44N6O5
Molecular Weight616.76 g/mol
Exact Mass616.34
IUPAC Namemethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC2(C(=O)OC)CC2)c1
InChIInChI=1S/C34H44N6O5/c1-5-38(6-2)23-29(41)39(22-24-11-9-12-25(21-24)45-34(16-17-34)33(42)44-4)18-10-19-40-28(15-20-43-3)37-30-31(40)26-13-7-8-14-27(26)36-32(30)35/h7-9,11-14,21H,5-6,10,15-20,22-23H2,1-4H3,(H2,35,36)
InChIKeyKLGHXSMPQNAHDC-UHFFFAOYSA-N
XLogP4.20
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate (CID 53236489) is methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate is CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC2(C(=O)OC)CC2)c1.
What is the InChIKey of methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate?
The InChIKey is KLGHXSMPQNAHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O5/c1-5-38(6-2)23-29(41)39(22-24-11-9-12-25(21-24)45-34(16-17-34)33(42)44-4)18-10-19-40-28(15-20-43-3)37-30-31(40)26-13-7-8-14-27(26)36-32(30)35/h7-9,11-14,21H,5-6,10,15-20,22-23H2,1-4H3,(H2,35,36).
What are the key properties of methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate?
methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate has a molecular weight of 616.76 g/mol, XLogP of 4.20, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]cyclopropane-1-carboxylate is sourced from PubChem (CID 53236489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).