2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid

C49H56N8O14 — CID 164869611

IUPAC2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid
SMILESCCCCc1nc2c(NC(=O)OCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(NC(=O)CCNC(=O)CCN4C(=O)C=CC4=O)c3)nc3cc(C(=O)O)ccc3c2n1Cc1ccc(CN(C)C)cc1
InChIInChI=1S/C49H56N8O14/c1-4-5-6-36-53-41-42(57(36)24-28-9-7-27(8-10-28)23-55(2)3)31-13-12-30(47(66)67)22-32(31)52-46(41)54-49(68)69-26-29-11-14-34(70-48-45(65)44(64)43(63)35(25-58)71-48)33(21-29)51-38(60)17-19-50-37(59)18-20-56-39(61)15-16-40(56)62/h7-16,21-22,35,43-45,48,58,63-65H,4-6,17-20,23-26H2,1-3H3,(H,50,59)(H,51,60)(H,66,67)(H,52,54,68)/t35-,43-,44+,45+,48+/m1/s1
InChIKeyKSTYBTMJBDMBRL-PANKLROWSA-N
MW981.03 g/mol
LogP2.42
Rot. Bonds21

About 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid

2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid (PubChem CID 164869611) has the molecular formula C49H56N8O14 and a molecular weight of 981.03 g/mol. Its IUPAC name is 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid
PubChem CID164869611
Molecular FormulaC49H56N8O14
Molecular Weight981.03 g/mol
Exact Mass980.39
IUPAC Name2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid
SMILESCCCCc1nc2c(NC(=O)OCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(NC(=O)CCNC(=O)CCN4C(=O)C=CC4=O)c3)nc3cc(C(=O)O)ccc3c2n1Cc1ccc(CN(C)C)cc1
InChIInChI=1S/C49H56N8O14/c1-4-5-6-36-53-41-42(57(36)24-28-9-7-27(8-10-28)23-55(2)3)31-13-12-30(47(66)67)22-32(31)52-46(41)54-49(68)69-26-29-11-14-34(70-48-45(65)44(64)43(63)35(25-58)71-48)33(21-29)51-38(60)17-19-50-37(59)18-20-56-39(61)15-16-40(56)62/h7-16,21-22,35,43-45,48,58,63-65H,4-6,17-20,23-26H2,1-3H3,(H,50,59)(H,51,60)(H,66,67)(H,52,54,68)/t35-,43-,44+,45+,48+/m1/s1
InChIKeyKSTYBTMJBDMBRL-PANKLROWSA-N
XLogP2.42
TPSA304.54 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.03
LogP ≤ 52.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid?
The IUPAC name of 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid (CID 164869611) is 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid.
What is the SMILES notation for 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid?
The canonical SMILES for 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid is CCCCc1nc2c(NC(=O)OCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(NC(=O)CCNC(=O)CCN4C(=O)C=CC4=O)c3)nc3cc(C(=O)O)ccc3c2n1Cc1ccc(CN(C)C)cc1.
What is the InChIKey of 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid?
The InChIKey is KSTYBTMJBDMBRL-PANKLROWSA-N. The full InChI is InChI=1S/C49H56N8O14/c1-4-5-6-36-53-41-42(57(36)24-28-9-7-27(8-10-28)23-55(2)3)31-13-12-30(47(66)67)22-32(31)52-46(41)54-49(68)69-26-29-11-14-34(70-48-45(65)44(64)43(63)35(25-58)71-48)33(21-29)51-38(60)17-19-50-37(59)18-20-56-39(61)15-16-40(56)62/h7-16,21-22,35,43-45,48,58,63-65H,4-6,17-20,23-26H2,1-3H3,(H,50,59)(H,51,60)(H,66,67)(H,52,54,68)/t35-,43-,44+,45+,48+/m1/s1.
What are the key properties of 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid?
2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid has a molecular weight of 981.03 g/mol, XLogP of 2.42, 21 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid is sourced from PubChem (CID 164869611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).