(2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C33H46N5O3P — CID 170114834

IUPAC(2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCCCCc1nc2c(N)nc3cc(P(C)(C)=O)ccc3c2n1OCCCCNC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C33H46N5O3P/c1-7-8-11-29-37-30-31(27-17-16-26(42(5,6)40)21-28(27)36-32(30)34)38(29)41-19-10-9-18-35-33(39)23(4)25-14-12-24(13-15-25)20-22(2)3/h12-17,21-23H,7-11,18-20H2,1-6H3,(H2,34,36)(H,35,39)/t23-/m0/s1
InChIKeyMOEMCKSYAOTIRL-QHCPKHFHSA-N
MW591.74 g/mol
LogP6.08
Rot. Bonds14

About (2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide

(2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 170114834) has the molecular formula C33H46N5O3P and a molecular weight of 591.74 g/mol. Its IUPAC name is (2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID170114834
Molecular FormulaC33H46N5O3P
Molecular Weight591.74 g/mol
Exact Mass591.33
IUPAC Name(2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCCCCc1nc2c(N)nc3cc(P(C)(C)=O)ccc3c2n1OCCCCNC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C33H46N5O3P/c1-7-8-11-29-37-30-31(27-17-16-26(42(5,6)40)21-28(27)36-32(30)34)38(29)41-19-10-9-18-35-33(39)23(4)25-14-12-24(13-15-25)20-22(2)3/h12-17,21-23H,7-11,18-20H2,1-6H3,(H2,34,36)(H,35,39)/t23-/m0/s1
InChIKeyMOEMCKSYAOTIRL-QHCPKHFHSA-N
XLogP6.08
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
CID 155472906
S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate
CID 166661227
benzyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate;ethane
CID 154666644
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 123998715
2-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]octadecanamide
CID 151097826
S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate
CID 130233004
1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid
CID 66765685
4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl carbamate;2,2-dimethylpentane
CID 144759222
1-(4-aminobutoxy)-2-butyl-7-diethylphosphanyloxyimidazo[4,5-c]quinolin-4-amine
CID 175249454
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxyethoxy]ethyl]-4-tridecoxybutanamide
CID 142540673
N-[4-[2-butyl-4-(dimethylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]propanamide
CID 130232255
2-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-6-hydrazinylpyridine-3-carboxamide
CID 141350943

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of (2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 170114834) is (2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for (2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide is CCCCc1nc2c(N)nc3cc(P(C)(C)=O)ccc3c2n1OCCCCNC(=O)[C@@H](C)c1ccc(CC(C)C)cc1.
What is the InChIKey of (2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is MOEMCKSYAOTIRL-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H46N5O3P/c1-7-8-11-29-37-30-31(27-17-16-26(42(5,6)40)21-28(27)36-32(30)34)38(29)41-19-10-9-18-35-33(39)23(4)25-14-12-24(13-15-25)20-22(2)3/h12-17,21-23H,7-11,18-20H2,1-6H3,(H2,34,36)(H,35,39)/t23-/m0/s1.
What are the key properties of (2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
(2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 591.74 g/mol, XLogP of 6.08, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-amino-2-butyl-7-dimethylphosphorylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 170114834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).