(E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C36H41N7O4 — CID 163323740

IUPAC(E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C36H41N7O4/c1-3-4-10-31-42-33-34(27-8-5-6-9-28(27)41-35(33)37)43(31)23-26-13-11-25(12-14-26)22-40-36(46)39-20-7-19-38-32(45)18-16-24-15-17-29(44)30(21-24)47-2/h5-6,8-9,11-18,21,44H,3-4,7,10,19-20,22-23H2,1-2H3,(H2,37,41)(H,38,45)(H2,39,40,46)/b18-16+
InChIKeyDUHFXZCTNOHIOJ-FBMGVBCBSA-N
MW635.77 g/mol
LogP5.29
Rot. Bonds14

About (E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 163323740) has the molecular formula C36H41N7O4 and a molecular weight of 635.77 g/mol. Its IUPAC name is (E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID163323740
Molecular FormulaC36H41N7O4
Molecular Weight635.77 g/mol
Exact Mass635.32
IUPAC Name(E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C36H41N7O4/c1-3-4-10-31-42-33-34(27-8-5-6-9-28(27)41-35(33)37)43(31)23-26-13-11-25(12-14-26)22-40-36(46)39-20-7-19-38-32(45)18-16-24-15-17-29(44)30(21-24)47-2/h5-6,8-9,11-18,21,44H,3-4,7,10,19-20,22-23H2,1-2H3,(H2,37,41)(H,38,45)(H2,39,40,46)/b18-16+
InChIKeyDUHFXZCTNOHIOJ-FBMGVBCBSA-N
XLogP5.29
TPSA156.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 163323740) is (E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of (E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is DUHFXZCTNOHIOJ-FBMGVBCBSA-N. The full InChI is InChI=1S/C36H41N7O4/c1-3-4-10-31-42-33-34(27-8-5-6-9-28(27)41-35(33)37)43(31)23-26-13-11-25(12-14-26)22-40-36(46)39-20-7-19-38-32(45)18-16-24-15-17-29(44)30(21-24)47-2/h5-6,8-9,11-18,21,44H,3-4,7,10,19-20,22-23H2,1-2H3,(H2,37,41)(H,38,45)(H2,39,40,46)/b18-16+.
What are the key properties of (E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 635.77 g/mol, XLogP of 5.29, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoylamino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 163323740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).