7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine

C28H31ClN6 — CID 25208163

IUPAC7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCC(NC(c4ccccn4)c4ccccn4)CC3)ccnc2c1
InChIInChI=1S/C28H31ClN6/c29-21-8-9-23-24(10-16-33-27(23)20-21)30-15-5-17-35-18-11-22(12-19-35)34-28(25-6-1-3-13-31-25)26-7-2-4-14-32-26/h1-4,6-10,13-14,16,20,22,28,34H,5,11-12,15,17-19H2,(H,30,33)
InChIKeyQRCZXFIANKOFOR-UHFFFAOYSA-N
MW487.05 g/mol
LogP5.32
Rot. Bonds9

About 7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine (PubChem CID 25208163) has the molecular formula C28H31ClN6 and a molecular weight of 487.05 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine
PubChem CID25208163
Molecular FormulaC28H31ClN6
Molecular Weight487.05 g/mol
Exact Mass486.23
IUPAC Name7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCC(NC(c4ccccn4)c4ccccn4)CC3)ccnc2c1
InChIInChI=1S/C28H31ClN6/c29-21-8-9-23-24(10-16-33-27(23)20-21)30-15-5-17-35-18-11-22(12-19-35)34-28(25-6-1-3-13-31-25)26-7-2-4-14-32-26/h1-4,6-10,13-14,16,20,22,28,34H,5,11-12,15,17-19H2,(H,30,33)
InChIKeyQRCZXFIANKOFOR-UHFFFAOYSA-N
XLogP5.32
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Chloroquine
CID 2719
Hydroxychloroquine
CID 3652
Piperaquine
CID 122262
(+-)-Desethylchloroquine
CID 95478
Aminoquinol
CID 5708341
(+-)-Chloroquine diphosphate
CID 83818
4-Amino-7-chloroquinoline
CID 94711
Bisdesethylchloroquine
CID 122672
Chloroquine Sulfate
CID 91441
Sontoquine
CID 66553
Ro 41-3118
CID 408190
(-)-Chloroquine
CID 444810

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine (CID 25208163) is 7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine is Clc1ccc2c(NCCCN3CCC(NC(c4ccccn4)c4ccccn4)CC3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine?
The InChIKey is QRCZXFIANKOFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6/c29-21-8-9-23-24(10-16-33-27(23)20-21)30-15-5-17-35-18-11-22(12-19-35)34-28(25-6-1-3-13-31-25)26-7-2-4-14-32-26/h1-4,6-10,13-14,16,20,22,28,34H,5,11-12,15,17-19H2,(H,30,33).
What are the key properties of 7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine has a molecular weight of 487.05 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 25208163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).