1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde

C27H29ClFN3O2 — CID 87121195

IUPAC1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
SMILESCN(C)C1CCC(Nc2c(C3(C=O)CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1
InChIInChI=1S/C27H29ClFN3O2/c1-32(2)19-6-4-18(5-7-19)31-25-20-11-16(17-12-22(28)26(34)23(29)13-17)3-8-24(20)30-14-21(25)27(15-33)9-10-27/h3,8,11-15,18-19,34H,4-7,9-10H2,1-2H3,(H,30,31)
InChIKeyQTSGBDZDZLGADZ-UHFFFAOYSA-N
MW482.00 g/mol
LogP5.92
Rot. Bonds6

About 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde (PubChem CID 87121195) has the molecular formula C27H29ClFN3O2 and a molecular weight of 482.00 g/mol. Its IUPAC name is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
PubChem CID87121195
Molecular FormulaC27H29ClFN3O2
Molecular Weight482.00 g/mol
Exact Mass481.19
IUPAC Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
SMILESCN(C)C1CCC(Nc2c(C3(C=O)CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1
InChIInChI=1S/C27H29ClFN3O2/c1-32(2)19-6-4-18(5-7-19)31-25-20-11-16(17-12-22(28)26(34)23(29)13-17)3-8-24(20)30-14-21(25)27(15-33)9-10-27/h3,8,11-15,18-19,34H,4-7,9-10H2,1-2H3,(H,30,31)
InChIKeyQTSGBDZDZLGADZ-UHFFFAOYSA-N
XLogP5.92
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde (CID 87121195) is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde is CN(C)C1CCC(Nc2c(C3(C=O)CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1.
What is the InChIKey of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde?
The InChIKey is QTSGBDZDZLGADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O2/c1-32(2)19-6-4-18(5-7-19)31-25-20-11-16(17-12-22(28)26(34)23(29)13-17)3-8-24(20)30-14-21(25)27(15-33)9-10-27/h3,8,11-15,18-19,34H,4-7,9-10H2,1-2H3,(H,30,31).
What are the key properties of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde?
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde has a molecular weight of 482.00 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 87121195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).