2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde

C27H31N3O3 — CID 87121101

IUPAC2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde
SMILESCOc1cc(-c2ccc3nc(C4CC4)c(C=O)c(N(C)C4CCN(C)CC4)c3c2)ccc1O
InChIInChI=1S/C27H31N3O3/c1-29-12-10-20(11-13-29)30(2)27-21-14-18(19-7-9-24(32)25(15-19)33-3)6-8-23(21)28-26(17-4-5-17)22(27)16-31/h6-9,14-17,20,32H,4-5,10-13H2,1-3H3
InChIKeyRFPDGBCHILAQHL-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.84
Rot. Bonds6

About 2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde

2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde (PubChem CID 87121101) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde
PubChem CID87121101
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde
SMILESCOc1cc(-c2ccc3nc(C4CC4)c(C=O)c(N(C)C4CCN(C)CC4)c3c2)ccc1O
InChIInChI=1S/C27H31N3O3/c1-29-12-10-20(11-13-29)30(2)27-21-14-18(19-7-9-24(32)25(15-19)33-3)6-8-23(21)28-26(17-4-5-17)22(27)16-31/h6-9,14-17,20,32H,4-5,10-13H2,1-3H3
InChIKeyRFPDGBCHILAQHL-UHFFFAOYSA-N
XLogP4.84
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde?
The IUPAC name of 2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde (CID 87121101) is 2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde.
What is the SMILES notation for 2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde?
The canonical SMILES for 2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde is COc1cc(-c2ccc3nc(C4CC4)c(C=O)c(N(C)C4CCN(C)CC4)c3c2)ccc1O.
What is the InChIKey of 2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde?
The InChIKey is RFPDGBCHILAQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-29-12-10-20(11-13-29)30(2)27-21-14-18(19-7-9-24(32)25(15-19)33-3)6-8-23(21)28-26(17-4-5-17)22(27)16-31/h6-9,14-17,20,32H,4-5,10-13H2,1-3H3.
What are the key properties of 2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde?
2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde has a molecular weight of 445.56 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-(4-hydroxy-3-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3-carbaldehyde is sourced from PubChem (CID 87121101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).