2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride

C35H36Cl3N5O2 — CID 142767047

About 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride

2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride (PubChem CID 142767047) has the molecular formula C35H36Cl3N5O2 and a molecular weight of 665.07 g/mol. Its IUPAC name is 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride
• PubChem CID: 142767047
• Molecular Formula: C35H36Cl3N5O2
• Molecular Weight: 665.07 g/mol
• Exact Mass: 663.19
• IUPAC Name: 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride
• SMILES: CNC1CCN(c2ccc(Nc3c(C=O)c(C4CC4)nc4cc(C5CC5)c(-c5cc(Cl)c(O)c(Cl)c5)c(C5CC5)c34)cn2)C1.Cl
• InChI: InChI=1S/C35H35Cl2N5O2.ClH/c1-38-23-10-11-42(16-23)29-9-8-22(15-39-29)40-34-25(17-43)33(20-6-7-20)41-28-14-24(18-2-3-18)30(31(32(28)34)19-4-5-19)21-12-26(36)35(44)27(37)13-21;/h8-9,12-15,17-20,23,38,44H,2-7,10-11,16H2,1H3,(H,40,41);1H
• InChIKey: SYPFXGLVAYNUEJ-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.07
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride?

The IUPAC name of 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride (CID 142767047) is 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride.

What is the SMILES notation for 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride?

The canonical SMILES for 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride is CNC1CCN(c2ccc(Nc3c(C=O)c(C4CC4)nc4cc(C5CC5)c(-c5cc(Cl)c(O)c(Cl)c5)c(C5CC5)c34)cn2)C1.Cl.

What is the InChIKey of 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride?

The InChIKey is SYPFXGLVAYNUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl2N5O2.ClH/c1-38-23-10-11-42(16-23)29-9-8-22(15-39-29)40-34-25(17-43)33(20-6-7-20)41-28-14-24(18-2-3-18)30(31(32(28)34)19-4-5-19)21-12-26(36)35(44)27(37)13-21;/h8-9,12-15,17-20,23,38,44H,2-7,10-11,16H2,1H3,(H,40,41);1H.

What are the key properties of 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride?

2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride has a molecular weight of 665.07 g/mol, XLogP of 8.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride is sourced from PubChem (CID 142767047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).