3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde

C27H28ClN3O3 — CID 118671351

IUPAC3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde
SMILESCN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(C=O)c4)cc23)CC1
InChIInChI=1S/C27H28ClN3O3/c1-31-8-6-16(7-9-31)13-30-25-21-11-18(19-10-20(15-32)27(34)23(28)12-19)4-5-24(21)29-14-22(25)26(33)17-2-3-17/h4-5,10-12,14-17,34H,2-3,6-9,13H2,1H3,(H,29,30)
InChIKeyKJFPMZRLCOKITI-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.42
Rot. Bonds7

About 3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde

3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde (PubChem CID 118671351) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde
PubChem CID118671351
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde
SMILESCN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(C=O)c4)cc23)CC1
InChIInChI=1S/C27H28ClN3O3/c1-31-8-6-16(7-9-31)13-30-25-21-11-18(19-10-20(15-32)27(34)23(28)12-19)4-5-24(21)29-14-22(25)26(33)17-2-3-17/h4-5,10-12,14-17,34H,2-3,6-9,13H2,1H3,(H,29,30)
InChIKeyKJFPMZRLCOKITI-UHFFFAOYSA-N
XLogP5.42
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.42
H-Bond Donors ≤ 52
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 3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde?
The IUPAC name of 3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde (CID 118671351) is 3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde?
The canonical SMILES for 3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde is CN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(C=O)c4)cc23)CC1.
What is the InChIKey of 3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde?
The InChIKey is KJFPMZRLCOKITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-31-8-6-16(7-9-31)13-30-25-21-11-18(19-10-20(15-32)27(34)23(28)12-19)4-5-24(21)29-14-22(25)26(33)17-2-3-17/h4-5,10-12,14-17,34H,2-3,6-9,13H2,1H3,(H,29,30).
What are the key properties of 3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde?
3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde has a molecular weight of 477.99 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 118671351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).