5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol

C35H40N4O4 — CID 135929543

IUPAC5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol
SMILESC[C@H]1CCCCCCCN(CCCn2cc(-c3c(O)c(O)cc4ncccc34)c(-c3c(O)c(O)cc4ncccc34)c2)C1
InChIInChI=1S/C35H40N4O4/c1-23-10-5-3-2-4-6-15-38(20-23)16-9-17-39-21-26(32-24-11-7-13-36-28(24)18-30(40)34(32)42)27(22-39)33-25-12-8-14-37-29(25)19-31(41)35(33)43/h7-8,11-14,18-19,21-23,40-43H,2-6,9-10,15-17,20H2,1H3/t23-/m0/s1
InChIKeyLGDWVQUZDQKWEQ-QHCPKHFHSA-N
MW580.73 g/mol
LogP7.42
Rot. Bonds6

About 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol

5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol (PubChem CID 135929543) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol.

Molecular Properties

Compound Name5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol
PubChem CID135929543
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol
SMILESC[C@H]1CCCCCCCN(CCCn2cc(-c3c(O)c(O)cc4ncccc34)c(-c3c(O)c(O)cc4ncccc34)c2)C1
InChIInChI=1S/C35H40N4O4/c1-23-10-5-3-2-4-6-15-38(20-23)16-9-17-39-21-26(32-24-11-7-13-36-28(24)18-30(40)34(32)42)27(22-39)33-25-12-8-14-37-29(25)19-31(41)35(33)43/h7-8,11-14,18-19,21-23,40-43H,2-6,9-10,15-17,20H2,1H3/t23-/m0/s1
InChIKeyLGDWVQUZDQKWEQ-QHCPKHFHSA-N
XLogP7.42
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol?
The IUPAC name of 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol (CID 135929543) is 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol.
What is the SMILES notation for 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol?
The canonical SMILES for 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol is C[C@H]1CCCCCCCN(CCCn2cc(-c3c(O)c(O)cc4ncccc34)c(-c3c(O)c(O)cc4ncccc34)c2)C1.
What is the InChIKey of 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol?
The InChIKey is LGDWVQUZDQKWEQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-23-10-5-3-2-4-6-15-38(20-23)16-9-17-39-21-26(32-24-11-7-13-36-28(24)18-30(40)34(32)42)27(22-39)33-25-12-8-14-37-29(25)19-31(41)35(33)43/h7-8,11-14,18-19,21-23,40-43H,2-6,9-10,15-17,20H2,1H3/t23-/m0/s1.
What are the key properties of 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol?
5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol has a molecular weight of 580.73 g/mol, XLogP of 7.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol is sourced from PubChem (CID 135929543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).