tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate

C21H29N5O3 — CID 10046489

IUPACtert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate
SMILESCCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H29N5O3/c1-5-28-13-16-25-17-18(14-9-6-7-10-15(14)24-19(17)22)26(16)12-8-11-23-20(27)29-21(2,3)4/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,22,24)(H,23,27)
InChIKeyFDVGVPPEPIIKPE-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate (PubChem CID 10046489) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate
PubChem CID10046489
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nametert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate
SMILESCCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H29N5O3/c1-5-28-13-16-25-17-18(14-9-6-7-10-15(14)24-19(17)22)26(16)12-8-11-23-20(27)29-21(2,3)4/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,22,24)(H,23,27)
InChIKeyFDVGVPPEPIIKPE-UHFFFAOYSA-N
XLogP3.62
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 176656337
N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-2-chloroacetamide
CID 172692306
2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethylcarbamic acid
CID 146308241
tert-butyl N-[3-[[(4S)-4-amino-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxopentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591569
2-amino-N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-iodopropanamide
CID 146320064
2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90146194
tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate
CID 168966274
2-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethylcarbamic acid
CID 90884300
tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 86668284
1-(3-aminopropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
CID 22344434
tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591548
tert-butyl N-[2-[4-azido-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]carbamate
CID 150738364

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate (CID 10046489) is tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate is CCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate?
The InChIKey is FDVGVPPEPIIKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-5-28-13-16-25-17-18(14-9-6-7-10-15(14)24-19(17)22)26(16)12-8-11-23-20(27)29-21(2,3)4/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,22,24)(H,23,27).
What are the key properties of tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate has a molecular weight of 399.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate is sourced from PubChem (CID 10046489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).