2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C30H37ClF6N4O5 — CID 87681095

IUPAC2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNCCCNCc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35ClN4O.2C2HF3O2/c1-28-7-2-8-29-16-20-3-4-21-23(30-20)6-5-22(27)25(21)31-24(32)15-26-12-17-9-18(13-26)11-19(10-17)14-26;2*3-2(4,5)1(6)7/h3-6,17-19,28-29H,2,7-16H2,1H3,(H,31,32);2*(H,6,7)
InChIKeyRXKUUNMNGCVWSP-UHFFFAOYSA-N
MW683.09 g/mol
LogP6.40
Rot. Bonds9

About 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87681095) has the molecular formula C30H37ClF6N4O5 and a molecular weight of 683.09 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87681095
Molecular FormulaC30H37ClF6N4O5
Molecular Weight683.09 g/mol
Exact Mass682.24
IUPAC Name2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNCCCNCc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35ClN4O.2C2HF3O2/c1-28-7-2-8-29-16-20-3-4-21-23(30-20)6-5-22(27)25(21)31-24(32)15-26-12-17-9-18(13-26)11-19(10-17)14-26;2*3-2(4,5)1(6)7/h3-6,17-19,28-29H,2,7-16H2,1H3,(H,31,32);2*(H,6,7)
InChIKeyRXKUUNMNGCVWSP-UHFFFAOYSA-N
XLogP6.40
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.09
LogP ≤ 56.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 87681095) is 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CNCCCNCc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RXKUUNMNGCVWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O.2C2HF3O2/c1-28-7-2-8-29-16-20-3-4-21-23(30-20)6-5-22(27)25(21)31-24(32)15-26-12-17-9-18(13-26)11-19(10-17)14-26;2*3-2(4,5)1(6)7/h3-6,17-19,28-29H,2,7-16H2,1H3,(H,31,32);2*(H,6,7).
What are the key properties of 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 683.09 g/mol, XLogP of 6.40, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87681095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).