3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one

C30H33ClN4O4 — CID 11678374

IUPAC3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC(Oc1cccc2[nH]c3ccccc3c12)C(O)CNCCCOc1ccc(C2=NNC(=O)CC2)cc1Cl
InChIInChI=1S/C30H33ClN4O4/c1-2-26(39-28-10-5-9-24-30(28)20-7-3-4-8-23(20)33-24)25(36)18-32-15-6-16-38-27-13-11-19(17-21(27)31)22-12-14-29(37)35-34-22/h3-5,7-11,13,17,25-26,32-33,36H,2,6,12,14-16,18H2,1H3,(H,35,37)
InChIKeyLSFSNENFVRUQPD-UHFFFAOYSA-N
MW549.07 g/mol
LogP5.17
Rot. Bonds12

About 3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 11678374) has the molecular formula C30H33ClN4O4 and a molecular weight of 549.07 g/mol. Its IUPAC name is 3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID11678374
Molecular FormulaC30H33ClN4O4
Molecular Weight549.07 g/mol
Exact Mass548.22
IUPAC Name3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC(Oc1cccc2[nH]c3ccccc3c12)C(O)CNCCCOc1ccc(C2=NNC(=O)CC2)cc1Cl
InChIInChI=1S/C30H33ClN4O4/c1-2-26(39-28-10-5-9-24-30(28)20-7-3-4-8-23(20)33-24)25(36)18-32-15-6-16-38-27-13-11-19(17-21(27)31)22-12-14-29(37)35-34-22/h3-5,7-11,13,17,25-26,32-33,36H,2,6,12,14-16,18H2,1H3,(H,35,37)
InChIKeyLSFSNENFVRUQPD-UHFFFAOYSA-N
XLogP5.17
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 11678374) is 3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one is CCC(Oc1cccc2[nH]c3ccccc3c12)C(O)CNCCCOc1ccc(C2=NNC(=O)CC2)cc1Cl.
What is the InChIKey of 3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is LSFSNENFVRUQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c1-2-26(39-28-10-5-9-24-30(28)20-7-3-4-8-23(20)33-24)25(36)18-32-15-6-16-38-27-13-11-19(17-21(27)31)22-12-14-29(37)35-34-22/h3-5,7-11,13,17,25-26,32-33,36H,2,6,12,14-16,18H2,1H3,(H,35,37).
What are the key properties of 3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 549.07 g/mol, XLogP of 5.17, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypentyl]amino]propoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 11678374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).